N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 769963
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-18(2)11(14-5-4-6-22-14)8-17-15(20)10-7-12(19)13(21-3)9-16-10/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: JHGASNGLBUAFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.292566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90466666
• LogD (pH = 7.4): 0.637962
• Log P: 0.79914296
• 摩尔折射率: 87.551 cm^3
• 极化性: 32.700665 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.7
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6