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

• ChemBase编号: 330960
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(nc(nc1N(Cc1nc(cc(c1)C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H26N6/c1-13-9-14(2)22-16(10-13)12-25(3)19-17-11-21-26(4)20(17)24-18(23-19)15-7-5-6-8-15/h9-11,15H,5-8,12H2,1-4H3
• InChIKey: MWMKSNDQWTWNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(4,6-dimethyl-2-pyridinyl)methyl]-N,1-dimethyl-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): 3.665531
• LogD (pH = 7.4): 4.0749345
• Log P: 4.0828214
• 摩尔折射率: 115.4399 cm^3
• 极化性: 39.395237 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.65
• LOG S: -2.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4