2-ethyl-4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine

• ChemBase编号: 325425
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(no1)CCOC)c1nc(ncc1)CC
• Canonical SMILES: COCCc1noc(n1)Cn1cnc(c1c1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C21H22N6O2/c1-3-17-22-11-9-16(24-17)21-20(15-7-5-4-6-8-15)23-14-27(21)13-19-25-18(26-29-19)10-12-28-2/h4-9,11,14H,3,10,12-13H2,1-2H3
• InChIKey: QBJPBHOSFRPBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine
• IUPAC传统名: 2-ethyl-4-(3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenylimidazol-4-yl)pyrimidine
• 别名: 2-ethyl-4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3468783
• LogD (pH = 7.4): 3.4072402
• Log P: 3.408073
• 摩尔折射率: 109.5639 cm^3
• 极化性: 43.460205 Å^3
• 极化表面积: 91.75 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: 2.84
• LOG S: -4.47
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 8