6-{2-[2-(8-fluoroquinolin-2-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 660463
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1c(c2n(ccn2)CCc2nc(nc(c2)O)C)ccc2c1c(F)ccc2
• Canonical SMILES: Oc1cc(CCn2ccnc2c2ccc3c(n2)c(F)ccc3)nc(n1)C
• InChI: InChI=1S/C19H16FN5O/c1-12-22-14(11-17(26)23-12)7-9-25-10-8-21-19(25)16-6-5-13-3-2-4-15(20)18(13)24-16/h2-6,8,10-11H,7,9H2,1H3,(H,22,23,26)
• InChIKey: MCVLGHNEEDKBHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7944689
• LogD (pH = 7.4): 3.796652
• Log P: 3.7966821
• 摩尔折射率: 105.1497 cm^3
• 极化性: 37.38317 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: 1.02
• LOG S: -2.62
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4