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

• ChemBase编号: 480833
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C16H19N3O2/c1-4-19-12(3)9-11(2)14(16(19)21)15(20)18-10-13-7-5-6-8-17-13/h5-9H,4,10H2,1-3H3,(H,18,20)
• InChIKey: LNUJXPVJPBJVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.494269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61705923
• LogD (pH = 7.4): 0.63479745
• Log P: 0.635029
• 摩尔折射率: 82.5184 cm^3
• 极化性: 30.89006 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.77
• LOG S: -0.64
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4