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

• ChemBase编号: 446354
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: n1c(scc1CC(=O)NCCc1cc(ncn1)O)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C13H16N4O2S2/c1-2-20-13-17-10(7-21-13)6-11(18)14-4-3-9-5-12(19)16-8-15-9/h5,7-8H,2-4,6H2,1H3,(H,14,18)(H,15,16,19)
• InChIKey: NPLLFIPYVHBZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0481873
• LogD (pH = 7.4): 2.0481873
• Log P: 2.0482073
• 摩尔折射率: 83.6994 cm^3
• 极化性: 31.918535 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7