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

• ChemBase编号: 120101
• 分子式: C11H9N3O3
• 平均质量: 231.20746
• 单一同位素质量: 231.06439116
• SMILES: [nH]1c(ncc(c1=O)CC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)Cc1cnc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C11H9N3O3/c15-9(16)4-8-6-13-10(14-11(8)17)7-2-1-3-12-5-7/h1-3,5-6H,4H2,(H,15,16)(H,13,14,17)
• InChIKey: PQXHMOPMDOFJHD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214454
• PubChem CID: 45490125

理论计算性质

• Acid pKa: 3.679511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.308239
• LogD (pH = 7.4): -3.716066
• Log P: -0.77825385
• 摩尔折射率: 58.4868 cm^3
• 极化性: 22.022655 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 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