N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 828237
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C16H17N3O2/c1-19-10-13(5-6-15(19)20)16(21)18-9-11-7-12-3-2-4-14(12)17-8-11/h5-8,10H,2-4,9H2,1H3,(H,18,21)
• InChIKey: CEYGSMASUZMWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.096687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09922471
• LogD (pH = 7.4): 0.4726955
• Log P: 0.4807275
• 摩尔折射率: 80.5732 cm^3
• 极化性: 30.01126 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.48
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3