4,6-dimethyl-2-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 362951
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1ccncc1
• InChI: InChI=1S/C15H17N3O2/c1-10-9-11(2)18-15(20)13(10)14(19)17-8-5-12-3-6-16-7-4-12/h3-4,6-7,9H,5,8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: GMBWERBVXGONPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[2-(pyridin-4-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[2-(4-pyridinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14543808
• LogD (pH = 7.4): 0.25990894
• Log P: 0.2617343
• 摩尔折射率: 78.1503 cm^3
• 极化性: 29.051348 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -1.18
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4