14114-45-5 ((1,3-dimethyl-7-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione)

CAS号:
14114-45-5
英文名称:
1,3-dimethyl-7-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
分子式:
C10H10N4O2
分子量:
218.2120013237

1,3-dimethyl-7-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione(14114-45-5)名称与标识符

名称

英文别名:
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-propyn-1-yl)-;1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione;1,3-dimethyl-7-prop-2-ynyl-3,7-dihydro-purine-2,6-dione;1,3-dimethyl-7-propargylxanthine;3,7-dihydro-1,3-dimethyl-7-(2-propynyl)-1H-purine-2,6-dione;7-(2-propynyl)-Theophylline;7-propargyl-1,3-dimethylxanthine;AC1L2QT1;AC1Q6LDS;AR-1L6657;CHEBI:132503;CHEMBL24049;CTK4C2488;N7-propargyltheophylline;N-propargyltheophylline;NSC515504;Theophylline, 7-(2-propynyl)-;1,3-dimethyl-7-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione;14114-45-5;AKOS033057549;Z112209998;NV128EH6B5;7-Propargyl 1,3-dimethylxanthine;1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3-DIMETHYL-7-(2-PROPYN-1-YL)-;NSC 515504;UNII-NV128EH6B5;NSC-515504;DTXSID70161576;BDBM50025576;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propynyl)-;3,7-DIHYDRO-1,3-DIMETHYL-7-(2-PROPYN-1-YL)-1H-PURINE-2,6-DIONE;7-propargyltheophylline;EN300-12004620;SCHEMBL316763;1,3-Dimethyl-7-(prop-2-yn-1-yl)-3,7-dihydro-1h-purine-2,6-dione;CS-0293173;

标识符

InChIKey:
DKHAOCKWCMAXNV-UHFFFAOYSA-N
Inchi:
1S/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3
SMILES:
O=C1C2=C(N=CN2CC#C)N(C)C(N1C)=O

1,3-dimethyl-7-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione(14114-45-5)物化性质

实验特性

  • LogP : -0.93310
  • PSA : 58.44
  • 折射率 : 1.638
  • 沸点 : 437.9°Cat760mmHg
  • 闪点 : 218.7°C
  • 密度 : 1.31

计算特性

  • 精确分子量 : 218.0805
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 218.08
  • 重原子数量 : 16
  • 复杂度 : 386
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : _0.2
  • 拓扑分子极性表面积 : 58.4Ų