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

• ChemBase编号: 469748
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(noc1CC(C)C)CN(Cc1nc(ncc1)C(C)C)CC
• Canonical SMILES: CCN(Cc1ccnc(n1)C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-22(10-14-7-8-18-17(19-14)13(4)5)11-15-20-16(23-21-15)9-12(2)3/h7-8,12-13H,6,9-11H2,1-5H3
• InChIKey: GVKQJRZZEGUKFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.758082
• LogD (pH = 7.4): 3.78759
• Log P: 3.7879796
• 摩尔折射率: 92.2738 cm^3
• 极化性: 34.865395 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: 2.32
• LOG S: -2.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8