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

• ChemBase编号: 635522
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c([nH]1)cccc2)C(C)C
• Canonical SMILES: CC(c1nc(NCc2nc3c([nH]2)cccc3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H19N7/c1-10(2)15-22-16(11-8-19-24(3)17(11)23-15)18-9-14-20-12-6-4-5-7-13(12)21-14/h4-8,10H,9H2,1-3H3,(H,20,21)(H,18,22,23)
• InChIKey: VVNCNCSEBTYADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.476395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8071902
• LogD (pH = 7.4): 2.9320755
• Log P: 2.9339776
• 摩尔折射率: 105.0892 cm^3
• 极化性: 36.29278 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: 2.17
• LOG S: -4.51
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4