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

• ChemBase编号: 258200
• 分子式: C12H11N3O3
• 平均质量: 245.23404
• 单一同位素质量: 245.08004123
• SMILES: c1(c(=O)[nH]c(nc1C)c1cnccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C12H11N3O3/c1-7-9(5-10(16)17)12(18)15-11(14-7)8-3-2-4-13-6-8/h2-4,6H,5H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: VKYPUUGAULWRSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11839729
• PubChem SID: 164314110
• PubChem CID: 39870431

理论计算性质

• Acid pKa: 3.7589927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0029624
• LogD (pH = 7.4): -3.4770403
• Log P: -0.55449486
• 摩尔折射率: 64.3059 cm^3
• 极化性: 23.849297 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

理化性质

• 熔点: 263 - 265°C
• 疏水性(logP): -0.84

产品相关信息

• 纯度: 95%