1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 668393
• Molecular Formular: C19H19FN4O4
• Molecular Mass: 386.3769632
• Monoisotopic Mass: 386.13903333
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C19H19FN4O4/c1-11(2)9-24-17-15(7-12(8-21-17)18(26)27)23(19(24)28)10-16(25)22-14-6-4-3-5-13(14)20/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: ODFXNDHRQYXPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7187054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7880415
• LogD (pH = 7.4): -0.7289977
• Log P: 2.5690665
• Molar Refractivity: 99.9619 cm^3
• Polarizability: 36.833782 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -4.59
• Polar Surface Area: 106.22 Å^2
• Rotatable Bonds: 6