2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 649232
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCOCCC)CCc1ncccc1
• Canonical SMILES: CCCOCCn1c2cc(cnc2n(c1=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-2-10-27-11-9-22-16-12-14(18(24)25)13-21-17(16)23(19(22)26)8-6-15-5-3-4-7-20-15/h3-5,7,12-13H,2,6,8-11H2,1H3,(H,24,25)
• InChIKey: FWUGHSSBBDHPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 2-oxo-1-(2-propoxyethyl)-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.658417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15825962
• LogD (pH = 7.4): -1.3466833
• Log P: 0.91145504
• Molar Refractivity: 98.5884 cm^3
• Polarizability: 37.524315 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -2.56
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 9