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

• ChemBase编号: 832850
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(c2cnc(nc2)c2c(C)cccc2)ncc1)c1c(CCO)cccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H20N4O/c1-16-6-2-4-8-19(16)21-24-14-18(15-25-21)22-23-11-12-26(22)20-9-5-3-7-17(20)10-13-27/h2-9,11-12,14-15,27H,10,13H2,1H3
• InChIKey: BNRWAKKBJCZDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.860501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9518602
• LogD (pH = 7.4): 4.1896343
• Log P: 4.1939163
• 摩尔折射率: 137.7955 cm^3
• 极化性: 42.22893 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: 4.12
• LOG S: -5.32
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5