1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 841066
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H19N3O2/c1-18(13-7-4-3-5-8-13)12-10-17-15(20)14-9-6-11-19(2)16(14)21/h3-9,11H,10,12H2,1-2H3,(H,17,20)
• InChIKey: OZBYRKYQAYEJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1117903
• LogD (pH = 7.4): 1.1537176
• Log P: 1.1542792
• 摩尔折射率: 84.2528 cm^3
• 极化性: 31.089458 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.88
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5