3-({1,3-diethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

• ChemBase编号: 239776
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: n1(c(=O)n(c2c1nc(NC(=O)CCC(=O)O)cc2)CC)CC
• Canonical SMILES: CCn1c(=O)n(c2c1nc(cc2)NC(=O)CCC(=O)O)CC
• InChI: InChI=1S/C14H18N4O4/c1-3-17-9-5-6-10(15-11(19)7-8-12(20)21)16-13(9)18(4-2)14(17)22/h5-6H,3-4,7-8H2,1-2H3,(H,20,21)(H,15,16,19)
• InChIKey: QGCDIBBJRDODAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1,3-diethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• IUPAC传统名: 3-({1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• 别名: 3-({1,3-diethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

登记号

• MDL号: MFCD09959856
• PubChem SID: 164295686
• PubChem CID: 46741269

理论计算性质

• Acid pKa: 3.3783016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1271317
• LogD (pH = 7.4): -2.4258878
• Log P: 0.9828398
• 摩尔折射率: 79.9502 cm^3
• 极化性: 29.435652 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.056

产品相关信息

• 纯度: 95%