3-[2-(methoxymethyl)-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase编号: 123498
• 分子式: C11H14N4O4
• 平均质量: 266.25326
• 单一同位素质量: 266.10150495
• SMILES: n12c(nc(n2)COC)[nH]c(c(c1=O)CCC(=O)O)C
• Canonical SMILES: COCc1nn2c(n1)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C11H14N4O4/c1-6-7(3-4-9(16)17)10(18)15-11(12-6)13-8(14-15)5-19-2/h3-5H2,1-2H3,(H,16,17)(H,12,13,14)
• InChIKey: IAWJEVIMAAERBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methoxymethyl)-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC传统名: 3-[2-(methoxymethyl)-5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• 别名: 3-(2-(methoxymethyl)-5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

登记号

• PubChem SID: 162217851
• PubChem CID: 28688810

理论计算性质

• Acid pKa: 3.4553115
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2174083
• LogD (pH = 7.4): -2.613171
• Log P: 0.8190124
• 摩尔折射率: 68.3424 cm^3
• 极化性: 24.437174 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true