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

• ChemBase ID: 400002
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1c(c(ccc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C21H24N4O4/c1-12(2)10-25-19-17(8-15(9-22-19)20(27)28)24(21(25)29)11-18(26)23-16-7-5-6-13(3)14(16)4/h5-9,12H,10-11H2,1-4H3,(H,23,26)(H,27,28)
• InChIKey: QAXGSYDOVFXXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-{2-[(2,3-dimethylphenyl)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): 1.6721828
• LogD (pH = 7.4): 0.15518175
• Log P: 3.4532073
• Molar Refractivity: 109.8279 cm^3
• Polarizability: 40.605846 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: 3.51
• LOG S: -5.09
• Polar Surface Area: 106.22 Å^2
• Rotatable Bonds: 6