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

• ChemBase编号: 630898
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c12c(c(nc(n1)C)NCCc1ncc[nH]1)cnn2C
• Canonical SMILES: Cc1nc(NCCc2ncc[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7/c1-8-17-11(9-7-16-19(2)12(9)18-8)15-4-3-10-13-5-6-14-10/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,17,18)
• InChIKey: QESASVUTBIHQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-1,6-dimethyl-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): -0.62560225
• LogD (pH = 7.4): 0.2483205
• Log P: 0.45671603
• 摩尔折射率: 84.6315 cm^3
• 极化性: 26.879393 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: -0.28
• LOG S: -2.15
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4