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

• ChemBase编号: 339223
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nccn1CC1(CNC(=O)c2c(=O)[nH]c(c(c2C)Cl)C)CC1
• InChI: InChI=1S/C17H21ClN4O2/c1-10-13(16(24)21-11(2)14(10)18)15(23)20-8-17(4-5-17)9-22-7-6-19-12(22)3/h6-7H,4-5,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: KWTJSZAVMXZGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.675018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4396102
• LogD (pH = 7.4): 0.3273652
• Log P: 0.57276946
• 摩尔折射率: 93.8595 cm^3
• 极化性: 35.20582 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5