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

• ChemBase编号: 468457
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: n1c(scc1CC(=O)NCCc1nc(cc(n1)C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H20N4OS2/c1-4-21-15-19-12(9-22-15)8-14(20)16-6-5-13-17-10(2)7-11(3)18-13/h7,9H,4-6,8H2,1-3H3,(H,16,20)
• InChIKey: IBRYLRCAUQCQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4718978
• LogD (pH = 7.4): 2.4726672
• Log P: 2.472677
• 摩尔折射率: 90.6209 cm^3
• 极化性: 34.79091 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.36
• LOG S: -2.81
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7