N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 744721
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12nc(nc(c1cnn2C)NC(c1cc2c([nH]cc2)cc1)C)c1ccncc1
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H19N7/c1-13(15-3-4-18-16(11-15)7-10-23-18)25-20-17-12-24-28(2)21(17)27-19(26-20)14-5-8-22-9-6-14/h3-13,23H,1-2H3,(H,25,26,27)
• InChIKey: WAGFKCZSEYZAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.293695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3926444
• LogD (pH = 7.4): 3.3947153
• Log P: 3.394742
• 摩尔折射率: 131.7854 cm^3
• 极化性: 42.99142 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.42
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4