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

• ChemBase编号: 681029
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)COC)c1nc(ncc1)CC
• Canonical SMILES: COCc1onc(n1)Cn1cnc(c1c1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-3-16-21-10-9-15(23-16)20-19(14-7-5-4-6-8-14)22-13-26(20)11-17-24-18(12-27-2)28-25-17/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: MRTGRHYJXQYWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine
• IUPAC传统名: 2-ethyl-4-(3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenylimidazol-4-yl)pyrimidine
• 别名: 2-ethyl-4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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): 3.1556306
• LogD (pH = 7.4): 3.2164528
• Log P: 3.2172928
• 摩尔折射率: 104.8645 cm^3
• 极化性: 41.694305 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7