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

• ChemBase编号: 699182
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H18N6O/c1-3-16-20-10-9-15(22-16)19-18(14-7-5-4-6-8-14)21-12-25(19)11-17-24-23-13(2)26-17/h4-10,12H,3,11H2,1-2H3
• InChIKey: LOKUSEWOLYBOEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.174734
• LogD (pH = 7.4): 2.2351098
• Log P: 2.235943
• 摩尔折射率: 98.5369 cm^3
• 极化性: 39.097122 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5