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

• ChemBase编号: 314183
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n2c(ncc2)C)cccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ccccc2n2ccnc2C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C20H23N7/c1-13(2)18-24-19(16-12-23-26(4)20(16)25-18)22-11-15-7-5-6-8-17(15)27-10-9-21-14(27)3/h5-10,12-13H,11H2,1-4H3,(H,22,24,25)
• InChIKey: PQOMAWCFCCYVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.618462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3536956
• LogD (pH = 7.4): 3.2436185
• Log P: 3.3803473
• 摩尔折射率: 129.2408 cm^3
• 极化性: 40.825516 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5