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

• ChemBase编号: 773948
• 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)c1ncccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cc2c([nH]1)cccc2)c1ccccn1
• InChI: InChI=1S/C20H17N7/c1-27-20-15(12-23-27)18(25-19(26-20)17-8-4-5-9-21-17)22-11-14-10-13-6-2-3-7-16(13)24-14/h2-10,12,24H,11H2,1H3,(H,22,25,26)
• InChIKey: KNWLOYWBRYCTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.604624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2469375
• LogD (pH = 7.4): 3.2469873
• Log P: 3.246988
• 摩尔折射率: 126.8721 cm^3
• 极化性: 41.156773 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