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

• ChemBase编号: 545841
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(c(ncn1CCc1cc(ncn1)O)c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(CCc2ncnc(c2)O)cnc1c1ccccc1)F
• InChI: InChI=1S/C22H19FN4O2/c1-29-18-9-5-8-17(23)20(18)22-21(15-6-3-2-4-7-15)26-14-27(22)11-10-16-12-19(28)25-13-24-16/h2-9,12-14H,10-11H2,1H3,(H,24,25,28)
• InChIKey: QXVGCINKGPTDJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.419929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9843736
• LogD (pH = 7.4): 4.072838
• Log P: 4.0741243
• 摩尔折射率: 108.1155 cm^3
• 极化性: 43.14762 Å^3
• 极化表面积: 73.06 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: 3.52
• LOG S: -5.06
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6