5-chloro-N-[2-(dimethylamino)ethyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 712476
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C)C
• InChI: InChI=1S/C13H20ClN3O2/c1-8-10(12(18)15-9(2)11(8)14)13(19)17(5)7-6-16(3)4/h6-7H2,1-5H3,(H,15,18)
• InChIKey: NXGWRVOSQJYYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.698243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6365843
• LogD (pH = 7.4): -0.8830291
• Log P: 0.033847358
• 摩尔折射率: 78.5716 cm^3
• 极化性: 29.271782 Å^3
• 极化表面积: 52.65 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: -0.15
• LOG S: -2.47
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4