6-{2-[4-phenyl-5-(quinolin-8-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 421849
• 分子式: C24H19N5O
• 平均质量: 393.44056
• 单一同位素质量: 393.15896025
• SMILES: c1(c(ncn1CCc1cc(ncn1)O)c1ccccc1)c1c2ncccc2ccc1
• Canonical SMILES: Oc1ncnc(c1)CCn1cnc(c1c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C24H19N5O/c30-21-14-19(26-15-27-21)11-13-29-16-28-23(18-6-2-1-3-7-18)24(29)20-10-4-8-17-9-5-12-25-22(17)20/h1-10,12,14-16H,11,13H2,(H,26,27,30)
• InChIKey: ISWTVDHIKZTTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-phenyl-5-(quinolin-8-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-{2-[4-phenyl-5-(quinolin-8-yl)imidazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 6-[2-(4-phenyl-5-quinolin-8-yl-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.419931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0776486
• LogD (pH = 7.4): 4.244047
• Log P: 4.2467484
• 摩尔折射率: 115.3572 cm^3
• 极化性: 47.730125 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.26
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5