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

• ChemBase编号: 454572
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(noc1CN(Cc1cnc(nc1)SCCC)C)c1ccncc1
• Canonical SMILES: CCCSc1ncc(cn1)CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-8-25-17-19-9-13(10-20-17)11-23(2)12-15-21-16(22-24-15)14-4-6-18-7-5-14/h4-7,9-10H,3,8,11-12H2,1-2H3
• InChIKey: PHAQEPVNOZNDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1344244
• LogD (pH = 7.4): 2.76046
• Log P: 2.7786973
• 摩尔折射率: 111.1016 cm^3
• 极化性: 38.274258 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.15
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8