5-acetyl-N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 716287
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-7-15(26-12)11-22(9-8-21(4)5)19(25)17-10-16(14(3)23)13(2)20-18(17)24/h6-7,10H,8-9,11H2,1-5H3,(H,20,24)
• InChIKey: HEPJPLMWLYNANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.190461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7287582
• LogD (pH = 7.4): 0.9927712
• Log P: 1.5131264
• 摩尔折射率: 105.6825 cm^3
• 极化性: 39.348286 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.08
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 7