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

• ChemBase编号: 587886
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2c([nH]1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2c([nH]1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-28-20-14(12-23-28)19(26-18(27-20)13-6-9-21-10-7-13)22-11-8-17-24-15-4-2-3-5-16(15)25-17/h2-7,9-10,12H,8,11H2,1H3,(H,24,25)(H,22,26,27)
• InChIKey: NOWLDUZZXQPGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.435171
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9332634
• LogD (pH = 7.4): 2.5300658
• Log P: 2.5486991
• 摩尔折射率: 129.217 cm^3
• 极化性: 42.002407 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -5.05
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5