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

• ChemBase ID: 557295
• Molecular Formular: C16H13FN4O4
• Molecular Mass: 344.2972232
• Monoisotopic Mass: 344.09208314
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)N)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)Cn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H13FN4O4/c17-11-3-1-9(2-4-11)7-21-14-12(5-10(6-19-14)15(23)24)20(16(21)25)8-13(18)22/h1-6H,7-8H2,(H2,18,22)(H,23,24)
• InChIKey: VNBQKRKKYSKHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7180176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97367215
• LogD (pH = 7.4): -2.490244
• Log P: 0.8079919
• Molar Refractivity: 84.3752 cm^3
• Polarizability: 31.377712 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.98
• Polar Surface Area: 120.21 Å^2
• Rotatable Bonds: 5