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

• ChemBase编号: 423166
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(c(nc(n1)c1cnccc1)NC(c1ccccc1)C)c(nn2C)C
• Canonical SMILES: CC(c1ccccc1)Nc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C20H20N6/c1-13(15-8-5-4-6-9-15)22-19-17-14(2)25-26(3)20(17)24-18(23-19)16-10-7-11-21-12-16/h4-13H,1-3H3,(H,22,23,24)
• InChIKey: GUDXYFYMKMIHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.807945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4679987
• LogD (pH = 7.4): 3.4761658
• Log P: 3.476271
• 摩尔折射率: 125.2904 cm^3
• 极化性: 39.529293 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4