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

• ChemBase编号: 345094
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1CN(Cc1cnc(nc1)c1ccc(cc1)OC)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5O2/c1-5-25(13-18-23-19(14(2)3)24-27-18)12-15-10-21-20(22-11-15)16-6-8-17(26-4)9-7-16/h6-11,14H,5,12-13H2,1-4H3
• InChIKey: WSLJDGGZIQJGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-{[2-(4-methoxyphenyl)pyrimidin-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): 3.3947284
• LogD (pH = 7.4): 3.887149
• Log P: 3.8989847
• 摩尔折射率: 116.2694 cm^3
• 极化性: 40.362545 Å^3
• 极化表面积: 77.17 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: 3.52
• LOG S: -3.88
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 8