4-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 586056
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1ccc(n(c1=O)C)C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10-6-7-11(14(21)18(10)5)13(20)17-15(2,3)9-8-12(19)16-4/h6-7H,8-9H2,1-5H3,(H,16,19)(H,17,20)
• InChIKey: NMOYLCROYCKSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(1,6-dimethyl-2-oxopyridin-3-yl)formamido]-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43587086
• LogD (pH = 7.4): -0.4358704
• Log P: -0.43587038
• 摩尔折射率: 82.8692 cm^3
• 极化性: 30.796833 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.87
• LOG S: -1.91
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5