4-(4-hydroxy-3-methylphenyl)-6-phenyl-2,5-dihydropyrimidin-2-one

• ChemBase编号: 4804
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: O=C1N=C(c2cc(C)c(O)cc2)CC(=N1)c1ccccc1
• Canonical SMILES: O=C1N=C(CC(=N1)c1ccccc1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
• InChIKey: AZXKZZMGLACNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-3-methylphenyl)-6-phenyl-2,5-dihydropyrimidin-2-one
• IUPAC传统名: 4-(4-hydroxy-3-methylphenyl)-6-phenyl-5H-pyrimidin-2-one
• 别名: 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one

登记号

• PubChem SID: 160968236; 99443622
• PubChem CID: 46937055

理论计算性质

JChem

• Acid pKa: 8.999985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.182156
• LogD (pH = 7.4): 3.1715825
• Log P: 3.1822927
• 摩尔折射率: 80.7009 cm^3
• 极化性: 30.429407 Å^3
• 极化表面积: 62.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.33
• 溶解度: 1.29e-02 g/l

详细说明

DrugBank - DB07151

Drug information: experimental