2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid

• ChemBase编号: 115242
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: n1(c(=O)c(c(nc1)C)C)CC(=O)O
• Canonical SMILES: Cc1c(C)ncn(c1=O)CC(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-5-6(2)9-4-10(8(5)13)3-7(11)12/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: BKIDIHQOJPDMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid
• IUPAC传统名: (4,5-dimethyl-6-oxopyrimidin-1-yl)acetic acid
• 别名: (4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)acetic acid

登记号

• MDL号: MFCD12402758
• PubChem SID: 162099895
• PubChem CID: 51975111

理论计算性质

• Acid pKa: 3.787289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9735756
• LogD (pH = 7.4): -3.5269501
• Log P: -0.2585001
• 摩尔折射率: 46.0167 cm^3
• 极化性: 17.045462 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.649

产品相关信息

• 纯度: 95%