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

• ChemBase编号: 823606
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1c(noc1CC)CN(Cc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CN(Cc1noc(n1)CC)C
• InChI: InChI=1S/C14H21N5OS/c1-4-6-21-14-15-7-11(8-16-14)9-19(3)10-12-17-13(5-2)20-18-12/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: QDKPSAXSSSXYQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7311656
• LogD (pH = 7.4): 2.8168848
• Log P: 2.8180947
• 摩尔折射率: 87.0987 cm^3
• 极化性: 32.50534 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.89
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8