2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide

• ChemBase编号: 318317
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: n1c(scc1CC(=O)NCc1[nH]c(=O)cc(n1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2S2/c1-3-20-13-16-9(7-21-13)5-11(18)14-6-10-15-8(2)4-12(19)17-10/h4,7H,3,5-6H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: VLPYRISGBASBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.111407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0320725
• LogD (pH = 7.4): 1.0247872
• Log P: 1.0321856
• 摩尔折射率: 84.5606 cm^3
• 极化性: 31.844559 Å^3
• 极化表面积: 83.45 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: -0.19
• LOG S: -2.71
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6