3-[4-methyl-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase编号: 264901
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c1(c(=O)[nH]c(nc1C)c1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C13H13N3O3/c1-8-10(4-5-11(17)18)13(19)16-12(15-8)9-3-2-6-14-7-9/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: YIYBUHQTPMHBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[4-methyl-6-oxo-2-(pyridin-3-yl)-1H-pyrimidin-5-yl]propanoic acid
• 别名: 3-[4-methyl-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]propanoic acid

登记号

• MDL号: MFCD13499349
• PubChem SID: 164320811
• PubChem CID: 47002318

理论计算性质

• Acid pKa: 3.8946896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3952214
• LogD (pH = 7.4): -2.9614894
• Log P: -0.08508596
• 摩尔折射率: 68.9069 cm^3
• 极化性: 25.678373 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 279 - 281°C
• 疏水性(logP): -0.351

产品相关信息

• 纯度: 95%