3-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 472879
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)c([nH]c1=O)C)C)C
• InChI: InChI=1S/C14H21N3O3/c1-8-6-11(13(19)16-10(8)3)14(20)17(5)9(2)7-12(18)15-4/h6,9H,7H2,1-5H3,(H,15,18)(H,16,19)
• InChIKey: GIVOVTUGGMXGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-methylformamido]-N-methylbutanamide
• 别名: N,5,6-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.002618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76174855
• LogD (pH = 7.4): -0.761843
• Log P: -0.761747
• 摩尔折射率: 77.758 cm^3
• 极化性: 28.962612 Å^3
• 极化表面积: 78.51 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: -1.1
• LOG S: -1.61
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4