2-{5-[2-(2-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol

• ChemBase编号: 755928
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1c(c(n(c1)CCO)c1cnc(nc1)c1c(C)cccc1)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1cnc(nc1)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-16-7-5-6-10-19(16)22-23-13-18(14-24-22)21-20(17-8-3-2-4-9-17)25-15-26(21)11-12-27/h2-10,13-15,27H,11-12H2,1H3
• InChIKey: NJWGLABUEFKXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(2-methylphenyl)pyrimidin-5-yl]-4-phenylimidazol-1-yl}ethanol
• 别名: 2-{5-[2-(2-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.457028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6897218
• LogD (pH = 7.4): 3.8302004
• Log P: 3.832371
• 摩尔折射率: 117.0963 cm^3
• 极化性: 43.646633 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.08
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5