4,6-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 491729
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-5-13(14-8-10(2)6-7-18-14)20-17(22)15-11(3)9-12(4)19-16(15)21/h6-9,13H,5H2,1-4H3,(H,19,21)(H,20,22)
• InChIKey: DELUXEAGPLXALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[1-(4-methyl-2-pyridinyl)propyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.031051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5821353
• LogD (pH = 7.4): 1.6580944
• Log P: 1.659253
• 摩尔折射率: 86.9322 cm^3
• 极化性: 32.652138 Å^3
• 极化表面积: 71.09 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: 1.18
• LOG S: -1.09
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4