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

• ChemBase编号: 625627
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12c(c(nc(n1)CCC)NCCc1ncc[nH]1)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2ncc[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7/c1-3-4-12-19-13(10-9-18-21(2)14(10)20-12)17-6-5-11-15-7-8-16-11/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,19,20)
• InChIKey: HBGAZVGBWOEMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4437227
• LogD (pH = 7.4): 1.3175311
• Log P: 1.5259252
• 摩尔折射率: 93.8594 cm^3
• 极化性: 30.554697 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.95
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6