5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 834006
• 分子式: C13H15N3O3S2
• 平均质量: 325.4065
• 单一同位素质量: 325.05548336
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C13H15N3O3S2/c1-19-11-5-14-9(3-10(11)17)13(18)15-4-8-6-21-12(16-8)7-20-2/h3,5-6H,4,7H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: APHNGKXEMMDUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.280222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38537315
• LogD (pH = 7.4): 0.38007912
• Log P: 0.3854918
• 摩尔折射率: 84.5789 cm^3
• 极化性: 31.569035 Å^3
• 极化表面积: 80.32 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: -0.68
• LOG S: -2.3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6