1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 744717
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(=O)cc(C(=O)NCCc2ncccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-2-18-10-7-12(11-14(18)19)15(20)17-9-6-13-5-3-4-8-16-13/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,17,20)
• InChIKey: OFPWDCSHBBGMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-(2-pyridin-2-ylethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.294225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23042133
• LogD (pH = 7.4): 0.27383378
• Log P: 0.27441856
• 摩尔折射率: 77.0416 cm^3
• 极化性: 29.051998 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.92
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5