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

• ChemBase编号: 618540
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(ncc1)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1nccn1CCCNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H24N8/c1-14(2)19-23-10-12-28(19)11-4-7-22-18-16-13-24-27(3)20(16)26-17(25-18)15-5-8-21-9-6-15/h5-6,8-10,12-14H,4,7,11H2,1-3H3,(H,22,25,26)
• InChIKey: REHQOPGGQBBKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.214626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4274721
• LogD (pH = 7.4): 2.318267
• Log P: 2.480286
• 摩尔折射率: 132.1155 cm^3
• 极化性: 41.7684 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.64
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7