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

• ChemBase编号: 273772
• 分子式: C13H14ClN3O3
• 平均质量: 295.72156
• 单一同位素质量: 295.072369
• SMILES: c1(c(=O)[nH]c(nc1C)c1ccncc1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)c1ccncc1.Cl
• InChI: InChI=1S/C13H13N3O3.ClH/c1-8-10(2-3-11(17)18)13(19)16-12(15-8)9-4-6-14-7-5-9;/h4-7H,2-3H2,1H3,(H,17,18)(H,15,16,19);1H
• InChIKey: BENUJDYJJPJUGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18785555
• PubChem SID: 164329682
• PubChem CID: 54592922

理论计算性质

• Acid pKa: 4.0108037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3996046
• LogD (pH = 7.4): -2.9622111
• Log P: -0.2322586
• 摩尔折射率: 68.9069 cm^3
• 极化性: 25.677254 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: 305 - 307°C
• 疏水性(logP): -0.351

产品相关信息

• 纯度: 95%