1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one

• ChemBase编号: 121116
• 分子式: C10H13N3O2
• 平均质量: 207.22912
• 单一同位素质量: 207.10077667
• SMILES: c1(nc(cc(n1)C)O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1nc(C)cc(n1)O
• InChI: InChI=1S/C10H13N3O2/c1-7-6-9(15)12-10(11-7)13-4-2-8(14)3-5-13/h6H,2-5H2,1H3,(H,11,12,15)
• InChIKey: MZJJGKUJGBNVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one
• IUPAC传统名: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one
• 别名: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one

登记号

• PubChem SID: 162215469
• PubChem CID: 60180323

理论计算性质

• Acid pKa: 12.441299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2415087
• LogD (pH = 7.4): 1.2417836
• Log P: 1.241791
• 摩尔折射率: 56.4582 cm^3
• 极化性: 20.647362 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true