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

• ChemBase编号: 795602
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN(CCN(C(=O)c1cc(Cl)c[nH]c1=O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H20ClN3O2S/c1-11-4-5-13(23-11)10-20(7-6-19(2)3)16(22)14-8-12(17)9-18-15(14)21/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,21)
• InChIKey: IYDGAHFMQMSFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.304829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79639924
• LogD (pH = 7.4): 0.95430475
• Log P: 1.7764776
• 摩尔折射率: 95.0293 cm^3
• 极化性: 35.608837 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: 2.02
• LOG S: -3.5
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6