N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 661765
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: c1(nc(sc1)SC)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: CSc1scc(n1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C14H17N3O2S2/c1-10-5-3-6-12(18)17(10)8-4-7-15-13(19)11-9-21-14(16-11)20-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,19)
• InChIKey: XJKNUIPZQRDQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7357179
• LogD (pH = 7.4): 1.7357179
• Log P: 1.7357179
• 摩尔折射率: 88.7592 cm^3
• 极化性: 32.48679 Å^3
• 极化表面积: 62.3 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: 1.1
• LOG S: -2.5
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6