4-hydroxy-6-methyl-3-[2-(piperidin-1-yl)pyrimidin-4-yl]-2H-pyran-2-one

• ChemBase编号: 225269
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(=O)oc(cc1O)C)c1nc(N2CCCCC2)ncc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)c1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C15H17N3O3/c1-10-9-12(19)13(14(20)21-10)11-5-6-16-15(17-11)18-7-3-2-4-8-18/h5-6,9,19H,2-4,7-8H2,1H3
• InChIKey: BPAYQMCPWBZUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-3-[2-(piperidin-1-yl)pyrimidin-4-yl]-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-6-methyl-3-[2-(piperidin-1-yl)pyrimidin-4-yl]pyran-2-one

登记号

• PubChem SID: 164281179
• PubChem CID: 56723808

理论计算性质

• Acid pKa: 7.0756044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3052135
• LogD (pH = 7.4): 1.8241311
• Log P: 2.3167055
• 摩尔折射率: 81.0679 cm^3
• 极化性: 29.476982 Å^3
• 极化表面积: 75.55 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