5-(4-oxo-4H-chromene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 423663
• Molecular Formular: C17H13N3O5
• Molecular Mass: 339.30222
• Monoisotopic Mass: 339.08552053
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H13N3O5/c21-11-7-13(25-12-4-2-1-3-9(11)12)16(22)20-6-5-10-14(19-8-18-10)15(20)17(23)24/h1-4,7-8,15H,5-6H2,(H,18,19)(H,23,24)
• InChIKey: VWVAQRYYRGFFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-oxo-4H-chromene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(4-oxochromene-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(4-oxo-4H-chromen-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7579148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.047246
• LogD (pH = 7.4): -2.2949345
• Log P: -0.9158662
• Molar Refractivity: 86.5318 cm^3
• Polarizability: 32.327267 Å^3
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.84
• LOG S: -2.27
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 2