6127-55-5 ((2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide)

CAS号:
6127-55-5
英文名称:
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide
分子式:
C18H21N5O3
分子量:
355.391043424606

2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide(6127-55-5)名称与标识符

名称

英文别名:
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide;2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-mesitylacetamide;7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-N-(2,4,6-trimethylphenyl)-;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide;BIM-0017877.P001;NCGC00288935-01;Z19358304;SR-01000478742;2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide;SCHEMBL10114533;STK115153;Oprea1_283714;Oprea1_798345;AKOS001649848;349085-89-8;6127-55-5;DTXSID10361033;F3229-0065;SR-01000478742-1;AJ-292/14924080;CBMicro_017622;AB01283706-01;CCG-14171;VU0492887-1;2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-mesitylacetamide;

标识符

InChIKey:
XYYABCDLXJSZJY-UHFFFAOYSA-N
Inchi:
1S/C18H21N5O3/c1-10-6-11(2)14(12(3)7-10)20-13(24)8-23-9-19-16-15(23)17(25)22(5)18(26)21(16)4/h6-7,9H,8H2,1-5H3,(H,20,24)
SMILES:
O=C1C2=C(N=CN2CC(NC2C(C)=CC(C)=CC=2C)=O)N(C)C(N1C)=O

2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(2,4,6-trimethylphenyl)acetamide(6127-55-5)物化性质

实验特性

  • PSA : 87.54

计算特性

  • 精确分子量 : 355.16463
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 355.16443955g/mol
  • 重原子数量 : 26
  • 复杂度 : 585
  • 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) : 1.6
  • 拓扑分子极性表面积 : 87.5Ų