N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 535613
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)Nc2c(c(c3c(c2)[nH]cn3)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cc2[nH]cnc2c(c1C)C)C
• InChI: InChI=1S/C20H24N6O/c1-11(2)5-18-21-7-14-8-26(9-17(14)24-18)20(27)25-15-6-16-19(23-10-22-16)13(4)12(15)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,23)(H,25,27)
• InChIKey: QTVQXMXENYQWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5745735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6003535
• LogD (pH = 7.4): 3.3419847
• Log P: 3.401431
• 摩尔折射率: 106.0942 cm^3
• 极化性: 40.383408 Å^3
• 极化表面积: 86.8 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: 1.52
• LOG S: -3.15
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3