41191-04-2 (头孢替唑母核(TZT),1-[3-Chloro-4-(m-dimethylcarbamoylbenzyloxy)phenyl]-4,6-diamino-1,2-dihydro-2,2-dimethyl-s-triazine monoethanesulfonate)

CAS号:
41191-04-2
中文名称:
头孢替唑母核(TZT)
英文名称:
1-[3-Chloro-4-(m-dimethylcarbamoylbenzyloxy)phenyl]-4,6-diamino-1,2-dihydro-2,2-dimethyl-s-triazine monoethanesulfonate
分子式:
C23H31ClN6O5S
分子量:
539.047442674637

头孢替唑母核(TZT)(41191-04-2)名称与标识符

名称

中文别名:
头孢替唑母核;头孢替唑母核(TZT);
英文别名:
1-[3-Chloro-4-(m-dimethylcarbamoylbenzyloxy)phenyl]-4,6-diamino-1,2-dihydro-2,2-dimethyl-s-triazine monoethanesulfonate;Ethanesulfonic acid, compd. with .α.-[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy]-N,N-dimethyl-m-toluamide;Triazinate;m-Toluamide, alpha-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazine-1(2H)-yl)phenoxy)-N,N-dimethyl-, ethanesulfonate;Ethanesulfonic acid,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1);NSC-139105;TCMDC-137788;BAF;Baker's Antifolante;Q27276340;NSC 139105; Soluble baker's antifol;Baker's Antifol soluble;TZT;SCHEMBL6456167;CCG-35419;NS00126329;NSC139105;Ethanesulfonic acid,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy]-N,N-dimethyl-m-toluamide;3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid;Ethanesulfonic acid--3-{[2-chloro-4-(4,6-diimino-2,2-dimethyl-1,3,5-triazinan-1-yl)phenoxy]methyl}-N,N-dimethylbenzamide (1/1);NSC 139105;DTXSID70961492;MLS002920470;UNII-DD99Y262WC;SMR001798060;alpha-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-trizin-1(2H)-yl)phenoxy)-N,N-dimethyl-m-toluamide ethanesulfonic acid;Baker's triazine antifolate;CHEMBL587564;41191-04-2;DD99Y262WC;

标识符

InChIKey:
HKPVIFTWECXNPY-UHFFFAOYSA-N
Inchi:
1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4;1-2-6(3,4)5/h5-11H,12H2,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5)
SMILES:
ClC1=C(C=CC(=C1)N1C(N)=NC(N)=NC1(C)C)OCC1C=CC=C(C(N(C)C)=O)C=1.S(CC)(=O)(=O)O

头孢替唑母核(TZT)(41191-04-2)物化性质

实验特性

  • LogP : 4.11800
  • PSA : 172.29000

计算特性

  • 精确分子量 : 538.17700
  • 氢键供体数量 : 3
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 6
  • 同位素质量 : 538.1765170g/mol
  • 重原子数量 : 36
  • 复杂度 : 800
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 172Ų

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