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

• ChemBase编号: 670683
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-19(14-8-4-3-5-9-14)13-7-11-18-16(21)15-10-6-12-20(2)17(15)22/h3-6,8-10,12H,7,11,13H2,1-2H3,(H,18,21)
• InChIKey: KICYUKWOGPXFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.930492 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.564075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94608694
• LogD (pH = 7.4): 1.2095904
• Log P: 1.214239
• 摩尔折射率: 89.1182 cm^3

Provided by Chembridge

• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.26