3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 838695
• Molecular Formular: C20H19N5O5
• Molecular Mass: 409.39536
• Monoisotopic Mass: 409.13861873
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cc(no1)c1ncccc1)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N5O5/c1-2-29-8-7-24-18-17(9-13(11-22-18)19(26)27)25(20(24)28)12-14-10-16(23-30-14)15-5-3-4-6-21-15/h3-6,9-11H,2,7-8,12H2,1H3,(H,26,27)
• InChIKey: JTRNELQJVZTLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3-(2-ethoxyethyl)-2-oxo-1-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.7898818
• Molar Refractivity: 105.5989 cm^3
• Polarizability: 40.79686 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.718749
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.0085983155
• LogD (pH = 7.4): -1.5081892

供应商提供(Chembridge)

• Log P: 1.85
• LOG S: -3.77
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 8
• H Acceptors: 8
• H Donor: 1