6-{2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 374733
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(ncn1CCc1cc(ncn1)O)c1ccccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1n(cnc1c1ccccc1)CCc1ncnc(c1)O
• InChI: InChI=1S/C21H19N5O/c1-15-6-5-9-18(25-15)21-20(16-7-3-2-4-8-16)24-14-26(21)11-10-17-12-19(27)23-13-22-17/h2-9,12-14H,10-11H2,1H3,(H,22,23,27)
• InChIKey: VOYTZPGUUOGRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-{2-[5-(6-methylpyridin-2-yl)-4-phenylimidazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 6-{2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.419914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2899117
• LogD (pH = 7.4): 3.3872337
• Log P: 3.3886416
• 摩尔折射率: 103.4985 cm^3
• 极化性: 41.89622 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5