N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 606986
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12nc(nc(c1cnn2C)NCCc1c[nH]c2c1cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1c[nH]c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N7/c1-28-21-17(13-25-28)20(26-19(27-21)14-6-9-22-10-7-14)23-11-8-15-12-24-18-5-3-2-4-16(15)18/h2-7,9-10,12-13,24H,8,11H2,1H3,(H,23,26,27)
• InChIKey: WWJOTUPEMVKAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-indol-3-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: 17.15665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2564423
• LogD (pH = 7.4): 3.2585204
• Log P: 3.258547
• 摩尔折射率: 132.1216 cm^3
• 极化性: 42.91489 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 1.95
• LOG S: -5.74
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5