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

• ChemBase编号: 330346
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(noc1CC(C)C)CN(Cc1cnc(nc1)c1cc(ccc1)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H27N5O/c1-5-26(14-19-24-20(27-25-19)9-15(2)3)13-17-11-22-21(23-12-17)18-8-6-7-16(4)10-18/h6-8,10-12,15H,5,9,13-14H2,1-4H3
• InChIKey: NJJJWXQOLYPDGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.634475
• LogD (pH = 7.4): 4.7841005
• Log P: 4.786384
• 摩尔折射率: 119.4225 cm^3
• 极化性: 41.458797 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: 3.49
• LOG S: -3.84
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8