2-[(3-hydroxyphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 312323
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1([nH]c(=O)cc(n1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N3O2/c1-7-5-10(16)14-11(12-7)13-8-3-2-4-9(15)6-8/h2-6,15H,1H3,(H2,12,13,14,16)
• InChIKey: BTTNKEBBLIHCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxyphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(3-hydroxyphenyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(3-hydroxyphenyl)amino]-6-methyl-4(3H)-pyrimidinone

登记号

• CAS号: 879856-94-7
• MDL号: MFCD20503046

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2958642
• LogD (pH = 7.4): 1.2846944
• Log P: 1.2971224
• 摩尔折射率: 62.2815 cm^3
• 极化性: 22.25713 Å^3
• 极化表面积: 73.72 Å^2