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

• ChemBase编号: 383129
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc2c([nH]1)cccc2)C)c1cnccc1
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H18N8/c1-12(17-24-15-7-3-4-8-16(15)25-17)23-19-14-11-22-28(2)20(14)27-18(26-19)13-6-5-9-21-10-13/h3-12H,1-2H3,(H,24,25)(H,23,26,27)
• InChIKey: NAZPYKFXNSYPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1H-benzimidazol-2-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: 11.403586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7639415
• LogD (pH = 7.4): 2.8806796
• Log P: 2.8824146
• 摩尔折射率: 129.0115 cm^3
• 极化性: 42.084217 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.73
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4