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

• ChemBase编号: 685955
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)Cc1nc(no1)CC(C)C
• Canonical SMILES: COc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C21H22N6O2/c1-14(2)9-17-25-18(29-26-17)12-27-13-24-19(15-7-5-4-6-8-15)20(27)16-10-22-21(28-3)23-11-16/h4-8,10-11,13-14H,9,12H2,1-3H3
• InChIKey: UMEPUSCXRFCQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5224102
• LogD (pH = 7.4): 3.6567397
• Log P: 3.658797
• 摩尔折射率: 109.7175 cm^3
• 极化性: 43.52763 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: 3.0
• LOG S: -4.61
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7