4-hydroxy-6-methyl-3-[2-(morpholin-4-yl)pyrimidin-4-yl]-2H-pyran-2-one

• ChemBase编号: 225099
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: c1(c(=O)oc(cc1O)C)c1nc(N2CCOCC2)ncc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)c1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C14H15N3O4/c1-9-8-11(18)12(13(19)21-9)10-2-3-15-14(16-10)17-4-6-20-7-5-17/h2-3,8,18H,4-7H2,1H3
• InChIKey: QHKFGTYOTLVSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-3-[2-(morpholin-4-yl)pyrimidin-4-yl]-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-6-methyl-3-[2-(morpholin-4-yl)pyrimidin-4-yl]pyran-2-one

登记号

• PubChem SID: 164281009
• PubChem CID: 56723674

理论计算性质

• Acid pKa: 6.940572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2322774
• LogD (pH = 7.4): 0.6593407
• Log P: 1.2478389
• 摩尔折射率: 78.0004 cm^3
• 极化性: 28.374132 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds