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

• ChemBase编号: 574750
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NCCn1nc(nc1C)C)c1cnccc1
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N9/c1-11-21-12(2)26(24-11)8-7-19-16-14-10-20-25(3)17(14)23-15(22-16)13-5-4-6-18-9-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,22,23)
• InChIKey: ABFBQBBRCKISNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.049768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.349708
• LogD (pH = 7.4): 1.3587252
• Log P: 1.3588413
• 摩尔折射率: 132.8991 cm^3
• 极化性: 37.12268 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -3.01
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5