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

• ChemBase编号: 616897
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1cn(nc1)C)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: Cn1ncc(c1)CN(c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C20H23N7/c1-25(13-16-11-21-26(2)14-16)19-17-12-22-27(3)20(17)24-18(23-19)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: PRDBZSCCFFCOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3645818
• LogD (pH = 7.4): 3.4688442
• Log P: 3.470351
• 摩尔折射率: 130.1114 cm^3
• 极化性: 40.054916 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.43
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6