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

• ChemBase编号: 442466
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc([nH]c1=O)C)Cc1sccc1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-7-10-23-15(12)11-20(9-8-19(3)4)17(22)14-6-5-13(2)18-16(14)21/h5-7,10H,8-9,11H2,1-4H3,(H,18,21)
• InChIKey: ZKNVUEINRKFLQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.753549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2377747
• LogD (pH = 7.4): 0.5175437
• Log P: 1.6160076
• 摩尔折射率: 96.1171 cm^3
• 极化性: 35.574226 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6