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

• ChemBase编号: 546463
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1(C(=O)Nc2ccc(c3nnc([nH]3)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C20H23N7O/c1-12(2)8-18-21-9-15-10-27(11-17(15)24-18)20(28)23-16-6-4-14(5-7-16)19-22-13(3)25-26-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,28)(H,22,25,26)
• InChIKey: GBVPVCJMFMRYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.570795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1253843
• LogD (pH = 7.4): 2.126663
• Log P: 2.1269357
• 摩尔折射率: 119.8146 cm^3
• 极化性: 40.510277 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.49
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4