2-(2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 521699
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C17H16N4O2/c1-9-5-6-10-11(3-2-4-12(10)19-9)16-20-13-7-8-18-15(17(22)23)14(13)21-16/h2-6,15,18H,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CBLICPGCONSRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3113692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0580157
• LogD (pH = 7.4): -0.9797312
• Log P: -0.9515167
• Molar Refractivity: 94.6306 cm^3
• Polarizability: 34.380295 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -3.96
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2