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

• ChemBase编号: 646843
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1cncc1)C(C)(C)C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC(C(C)(C)C)Cn1cncc1)c1ccncc1
• InChI: InChI=1S/C20H24N8/c1-20(2,3)16(12-28-10-9-22-13-28)24-18-15-11-23-27(4)19(15)26-17(25-18)14-5-7-21-8-6-14/h5-11,13,16H,12H2,1-4H3,(H,24,25,26)
• InChIKey: QMDOOGHLCLRVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.0878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0518126
• LogD (pH = 7.4): 2.6281822
• Log P: 2.70249
• 摩尔折射率: 131.4205 cm^3
• 极化性: 41.84716 Å^3
• 极化表面积: 86.34 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: 1
• Log P: 1.08
• LOG S: -4.5
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6