3-{2,5-dimethyl-7-oxo-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase编号: 114921
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n12c(nc(c(c1=O)CCC(=O)O)C)[nH]c(n2)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1=O)nc([nH]2)C
• InChI: InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)
• InChIKey: LMFJKBXQEDYGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 883550-13-8
• MDL号: MFCD07186564; MFCD08059585
• PubChem SID: 162099703
• PubChem CID: 6497232

理论计算性质

• Acid pKa: 4.1380816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5004506
• LogD (pH = 7.4): -3.1978924
• Log P: -0.12290195
• 摩尔折射率: 59.093 cm^3
• 极化性: 21.90385 Å^3
• 极化表面积: 94.36 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

• 分配系数: 0.066
• 疏水性(logP): -1.44

产品相关信息

• 纯度: 91%; 95%