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

• ChemBase编号: 858180
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncc[nH]1)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(c2ncc[nH]2)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C14H19N7/c1-8(2)11-19-13(10-7-17-21(4)14(10)20-11)18-9(3)12-15-5-6-16-12/h5-9H,1-4H3,(H,15,16)(H,18,19,20)
• InChIKey: QBHWYUAKLIVKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3535407
• LogD (pH = 7.4): 1.9541636
• Log P: 1.9760629
• 摩尔折射率: 93.6274 cm^3
• 极化性: 30.629173 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.84
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4