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

• ChemBase编号: 393458
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CCC)CN(Cc1cnc(nc1)c1ncccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cnc(nc1)c1ccccn1)CC
• InChI: InChI=1S/C18H22N6O/c1-3-7-17-22-16(23-25-17)13-24(4-2)12-14-10-20-18(21-11-14)15-8-5-6-9-19-15/h5-6,8-11H,3-4,7,12-13H2,1-2H3
• InChIKey: JSEDYVGNJCUMJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9920533
• LogD (pH = 7.4): 3.1299188
• Log P: 3.1319923
• 摩尔折射率: 107.3038 cm^3
• 极化性: 36.961483 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: 1.42
• LOG S: -1.87
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8