6-{[4-phenyl-5-(quinolin-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 383562
• 分子式: C23H17N5O
• 平均质量: 379.41398
• 单一同位素质量: 379.14331019
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(nc1)cccc2)Cc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)Cn1cnc(c1c1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H17N5O/c29-21-11-19(25-14-26-21)13-28-15-27-22(16-6-2-1-3-7-16)23(28)18-10-17-8-4-5-9-20(17)24-12-18/h1-12,14-15H,13H2,(H,25,26,29)
• InChIKey: ZEBAZJZQHCCPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-phenyl-5-(quinolin-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 6-{[4-phenyl-5-(quinolin-3-yl)imidazol-1-yl]methyl}pyrimidin-4-ol
• 别名: 6-[(4-phenyl-5-quinolin-3-yl-1H-imidazol-1-yl)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.323203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8297546
• LogD (pH = 7.4): 4.0068183
• Log P: 4.0097356
• 摩尔折射率: 110.6578 cm^3
• 极化性: 45.96204 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: 3.49
• LOG S: -4.95
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4