{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 512294
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc(on1)CCNCc1cnc(nc1)SCCC)c1ncccc1
• Canonical SMILES: CCCSc1ncc(cn1)CNCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N6OS/c1-2-9-25-17-20-11-13(12-21-17)10-18-8-6-15-22-16(23-24-15)14-5-3-4-7-19-14/h3-5,7,11-12,18H,2,6,8-10H2,1H3
• InChIKey: CLPOEVVPIQGSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[2-(propylthio)pyrimidin-5-yl]methyl}-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12672737
• LogD (pH = 7.4): 1.848876
• Log P: 2.948635
• 摩尔折射率: 110.1343 cm^3
• 极化性: 38.20627 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.02
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 9