5-chloro-6-{3-[(2-fluorophenyl)methoxy]phenyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 666641
• 分子式: C18H14ClFN2O2
• 平均质量: 344.7673632
• 单一同位素质量: 344.0727836
• SMILES: c1(c(nc(nc1O)C)c1cc(OCc2c(F)cccc2)ccc1)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)c1cccc(c1)OCc1ccccc1F)Cl
• InChI: InChI=1S/C18H14ClFN2O2/c1-11-21-17(16(19)18(23)22-11)12-6-4-7-14(9-12)24-10-13-5-2-3-8-15(13)20/h2-9H,10H2,1H3,(H,21,22,23)
• InChIKey: PYEMEECZKNMQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{3-[(2-fluorophenyl)methoxy]phenyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-{3-[(2-fluorophenyl)methoxy]phenyl}-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-{3-[(2-fluorobenzyl)oxy]phenyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.737763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.186622
• LogD (pH = 7.4): 5.186436
• Log P: 5.1866302
• 摩尔折射率: 90.5023 cm^3
• 极化性: 35.543106 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 4