2-(butylsulfanyl)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 661992
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1c(noc1C)C1CN(Cc2cnc(nc2)SCCCC)CCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C17H25N5OS/c1-3-4-8-24-17-18-9-14(10-19-17)11-22-7-5-6-15(12-22)16-20-13(2)23-21-16/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: LRMYAYSUCZQANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8350765
• LogD (pH = 7.4): 3.1448224
• Log P: 3.2691255
• 摩尔折射率: 99.2161 cm^3
• 极化性: 37.219337 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.67
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7