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

• ChemBase编号: 829899
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12nc(nc(c1cnn2C)NCc1[nH]c2c(c1)cccc2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cc2c([nH]1)cccc2)c1cccnc1
• InChI: InChI=1S/C20H17N7/c1-27-20-16(12-23-27)19(25-18(26-20)14-6-4-8-21-10-14)22-11-15-9-13-5-2-3-7-17(13)24-15/h2-10,12,24H,11H2,1H3,(H,22,25,26)
• InChIKey: IYSSQDUJSASSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1H-indol-2-ylmethyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.619784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8516736
• LogD (pH = 7.4): 2.8597705
• Log P: 2.859875
• 摩尔折射率: 127.2441 cm^3
• 极化性: 41.14902 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: 1.57
• LOG S: -4.24
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4