1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 539844
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1nc(on1)CC(C)C)c(nn2C)C
• Canonical SMILES: CC(Cc1onc(n1)CNc1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C19H22N8O/c1-11(2)9-15-22-14(26-28-15)10-21-18-16-12(3)25-27(4)19(16)24-17(23-18)13-5-7-20-8-6-13/h5-8,11H,9-10H2,1-4H3,(H,21,23,24)
• InChIKey: ZHBAQXKUZWZNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.383425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9445288
• LogD (pH = 7.4): 2.9466581
• Log P: 2.9466856
• 摩尔折射率: 129.2156 cm^3
• 极化性: 40.068325 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6