N-(1H-imidazol-2-ylmethyl)-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 750185
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c12c(nc(nc1N(Cc1ncc[nH]1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2ncc[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7/c1-8-16-11(9-6-15-19(3)12(9)17-8)18(2)7-10-13-4-5-14-10/h4-6H,7H2,1-3H3,(H,13,14)
• InChIKey: QIMVADKTOPEWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.118206374
• LogD (pH = 7.4): 0.884332
• Log P: 0.91172713
• 摩尔折射率: 84.1669 cm^3
• 极化性: 26.953505 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.49
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3