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

• ChemBase编号: 685925
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-9(2)12-5-4-11(15(20)18-12)14(19)16-6-10-7-22-13(17-10)8-21-3/h4-5,7,9H,6,8H2,1-3H3,(H,16,19)(H,18,20)
• InChIKey: WBCTUXDKJQDGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-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: 10.693249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3117311
• LogD (pH = 7.4): 1.3115871
• Log P: 1.3117836
• 摩尔折射率: 91.8729 cm^3
• 极化性: 34.5013 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6