4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile

• ChemBase编号: 40000
• 分子式: C17H10FN3O
• 平均质量: 291.2792032
• 单一同位素质量: 291.08079018
• SMILES: c1(c(nc(nc1O)c1ccccc1)c1ccc(cc1)F)C#N
• Canonical SMILES: N#Cc1c(O)nc(nc1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C17H10FN3O/c18-13-8-6-11(7-9-13)15-14(10-19)17(22)21-16(20-15)12-4-2-1-3-5-12/h1-9H,(H,20,21,22)
• InChIKey: LLMSUJXULUWKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile
• IUPAC传统名: 4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile
• 别名: 4-(4-Fluorophenyl)-6-hydroxy-2-phenyl-5-pyrimidinecarbonitrile; 4-(4-Fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00794103
• PubChem SID: 161003307
• PubChem CID: 2767122

理论计算性质

• Acid pKa: 10.738202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7896357
• LogD (pH = 7.4): 4.7894444
• Log P: 4.789638
• 摩尔折射率: 91.13 cm^3
• 极化性: 31.862457 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 330 °C; 330°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%