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

• ChemBase编号: 268629
• 分子式: C11H10N4O3
• 平均质量: 246.2221
• 单一同位素质量: 246.0752902
• SMILES: n1c(=O)c(c([nH]c1c1ncccn1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c(nc1=O)c1ncccn1
• InChI: InChI=1S/C11H10N4O3/c1-6-7(5-8(16)17)11(18)15-10(14-6)9-12-3-2-4-13-9/h2-4H,5H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: BZETVWGAKTXHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13344989
• PubChem SID: 164324539
• PubChem CID: 47003375

理论计算性质

• Acid pKa: 3.4012258
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2540805
• LogD (pH = 7.4): -4.2362967
• Log P: -0.14170098
• 摩尔折射率: 62.588 cm^3
• 极化性: 23.018929 Å^3
• 极化表面积: 104.54 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: 194 - 196°C
• 疏水性(logP): -1.122

产品相关信息

• 纯度: 95%