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

• ChemBase编号: 366569
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H20ClN3O2/c1-9-5-4-6-13(20-9)16(12-7-8-12)22-18(24)14-10(2)15(19)11(3)21-17(14)23/h4-6,12,16H,7-8H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: VKUBKBHUSWYTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.670469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6173062
• LogD (pH = 7.4): 1.684034
• Log P: 1.6870452
• 摩尔折射率: 93.8681 cm^3
• 极化性: 35.622334 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: 1.19
• LOG S: -1.44
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4