N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 749152
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(nc(n1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)N)N(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H25N7O/c1-10-6-11(2)17-14(7-10)13(12(3)22-17)8-16(27)21-9-15-23-18(20)25-19(24-15)26(4)5/h6-7,22H,8-9H2,1-5H3,(H,21,27)(H2,20,23,24,25)
• InChIKey: BOXSLYOVTCHEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.231394
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9960754
• LogD (pH = 7.4): 3.0333886
• Log P: 3.0338864
• 摩尔折射率: 110.011 cm^3
• 极化性: 40.420776 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.28
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5