5-chloro-4,6-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 763972
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-8-6-5-7-18-14(8)11(4)20-16(22)12-9(2)13(17)10(3)19-15(12)21/h5-7,11H,1-4H3,(H,19,21)(H,20,22)/t11-/m0/s1
• InChIKey: VIDYNMMAXBSTRP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.67104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.597355
• LogD (pH = 7.4): 1.6426312
• Log P: 1.6453271
• 摩尔折射率: 87.1244 cm^3
• 极化性: 32.67173 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.93
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3