N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 448870
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12c(nc(nc1N(CCCn1nc(cc1C)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H24N8/c1-14-12-15(2)28(25-14)11-5-10-26(3)19-17-13-22-27(4)20(17)24-18(23-19)16-6-8-21-9-7-16/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: KGAHUXUXZWIYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3476138
• LogD (pH = 7.4): 2.352697
• Log P: 2.3527617
• 摩尔折射率: 143.5013 cm^3
• 极化性: 41.68099 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6