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

• ChemBase ID: 239776
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,3-diethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• Synonyms: 3-({1,3-diethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.3783016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1271317
• LogD (pH = 7.4): -2.4258878
• Log P: 0.9828398
• Molar Refractivity: 79.9502 cm^3
• Polarizability: 29.435652 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%