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

• ChemBase编号: 678369
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(CN(Cc2nc(on2)CCC)CC)ccc1)c1ncccn1
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cccn1c1ncccn1)CC
• InChI: InChI=1S/C17H22N6O/c1-3-7-16-20-15(21-24-16)13-22(4-2)12-14-8-5-11-23(14)17-18-9-6-10-19-17/h5-6,8-11H,3-4,7,12-13H2,1-2H3
• InChIKey: URPSAQLVQSAQBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5809982
• LogD (pH = 7.4): 2.9805195
• Log P: 2.9889603
• 摩尔折射率: 103.9975 cm^3
• 极化性: 34.898838 Å^3
• 极化表面积: 72.87 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: 1.74
• LOG S: -2.06
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 8