2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 557313
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C16H20N4O2S2/c1-2-23-16-19-12(9-24-16)6-15(22)20-5-3-4-11(8-20)13-7-14(21)18-10-17-13/h7,9-11H,2-6,8H2,1H3,(H,17,18,21)
• InChIKey: CXHGAXPFIRCODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-(1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7858858
• LogD (pH = 7.4): 2.7858849
• Log P: 2.7859056
• 摩尔折射率: 96.04 cm^3
• 极化性: 36.695786 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.82
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5