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

• ChemBase编号: 394981
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(scc1CC(=O)NCCc1nc([nH]c(=O)c1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-3-21-14-18-11(8-22-14)7-12(19)15-5-4-10-6-13(20)17-9(2)16-10/h6,8H,3-5,7H2,1-2H3,(H,15,19)(H,16,17,20)
• InChIKey: KIOLXOHBJMJYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.288231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8623984
• LogD (pH = 7.4): 0.8575417
• Log P: 0.8624834
• 摩尔折射率: 89.2675 cm^3
• 极化性: 33.67422 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.88
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7