1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 667794
• 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)NCc1nc[nH]c1C)cnn2C
• Canonical SMILES: Cc1nc(NCc2nc[nH]c2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7/c1-7-10(15-6-14-7)5-13-11-9-4-16-19(3)12(9)18-8(2)17-11/h4,6H,5H2,1-3H3,(H,14,15)(H,13,17,18)
• InChIKey: YIDQMPYTBGHUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.319614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79670477
• LogD (pH = 7.4): 0.28807095
• Log P: 0.38532218
• 摩尔折射率: 85.2326 cm^3
• 极化性: 26.876965 Å^3
• 极化表面积: 84.31 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: 2
• Log P: -0.08
• LOG S: -1.88
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3