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

• ChemBase编号: 225192
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(c(=O)oc(cc1O)C)c1nc(N2CCCC2)ncc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C14H15N3O3/c1-9-8-11(18)12(13(19)20-9)10-4-5-15-14(16-10)17-6-2-3-7-17/h4-5,8,18H,2-3,6-7H2,1H3
• InChIKey: XRYPLZJQDPLTPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281102
• PubChem CID: 51371049

理论计算性质

• Acid pKa: 7.0083375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8587652
• LogD (pH = 7.4): 1.3328502
• Log P: 1.8721367
• 摩尔折射率: 76.4669 cm^3
• 极化性: 27.643538 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: Rare Derivatives of Natural Compounds