N-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)furan-2-carboxamide

• ChemBase编号: 376129
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(cc1C)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C19H15N3O3/c1-12-10-13(22-11-16-14(19(22)24)4-2-8-20-16)6-7-15(12)21-18(23)17-5-3-9-25-17/h2-10H,11H2,1H3,(H,21,23)
• InChIKey: ZRVZCAJSGUZPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)furan-2-carboxamide
• 别名: N-[2-methyl-4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.612686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2093344
• LogD (pH = 7.4): 2.2097454
• Log P: 2.2097764
• 摩尔折射率: 93.5485 cm^3
• 极化性: 34.40667 Å^3
• 极化表面积: 75.44 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: 1.59
• LOG S: -2.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3