5-chloro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 771867
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1c[nH]c(=O)c(c1)Cl)C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-10-4-5-18-13(6-10)7-11(2)20(3)16(22)12-8-14(17)15(21)19-9-12/h4-6,8-9,11H,7H2,1-3H3,(H,19,21)
• InChIKey: XESRAKCMVQZTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3110625
• LogD (pH = 7.4): 1.4997108
• Log P: 1.5083927
• 摩尔折射率: 86.5443 cm^3
• 极化性: 32.678154 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.58
• LOG S: -0.73
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4