1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 471802
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-9-5-10(2)18(3)15(20)13(9)14(19)16-6-11-7-22-12(17-11)8-21-4/h5,7H,6,8H2,1-4H3,(H,16,19)
• InChIKey: VPRHSJRZRHGXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.141995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89127564
• LogD (pH = 7.4): 0.89132434
• Log P: 0.89132565
• 摩尔折射率: 92.056 cm^3
• 极化性: 34.5013 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5