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

• ChemBase ID: 371061
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(nccc2)ccc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cccc2c1cccn2
• InChI: InChI=1S/C16H14N4O2/c21-16(22)14-13-12(6-8-18-14)19-15(20-13)10-3-1-5-11-9(10)4-2-7-17-11/h1-5,7,14,18H,6,8H2,(H,19,20)(H,21,22)
• InChIKey: CWSDYSUICFPTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.300382
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1248144
• LogD (pH = 7.4): -1.1105187
• Log P: -1.0810115
• Molar Refractivity: 90.0391 cm^3
• Polarizability: 32.616287 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: 0.06
• LOG S: -3.47
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2