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

• ChemBase编号: 696432
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(noc1C1CN(Cc2cnc(nc2)SC)CCC1)c1cnccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-26-18-20-8-13(9-21-18)11-24-7-3-5-15(12-24)17-22-16(23-25-17)14-4-2-6-19-10-14/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: FMFIKSVRLPGBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4850883
• LogD (pH = 7.4): 2.21694
• Log P: 2.730195
• 摩尔折射率: 113.9231 cm^3
• 极化性: 39.311447 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.69
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5