methyl 2-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate

• ChemBase ID: 223878
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: N1(C(=O)Nc2c(C(=O)OC)cccc2)C(c2c(nc[nH]2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C21H20N4O3/c1-28-20(26)15-9-5-6-10-16(15)24-21(27)25-12-11-17-18(23-13-22-17)19(25)14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3,(H,22,23)(H,24,27)
• InChIKey: PMRHDJLJJSSSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 2-{4-phenyl-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino}benzoate

Database IDs

• PubChem SID: 164279788
• PubChem CID: 49652560

CALCULATED PROPERTIES

• Acid pKa: 11.593317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7826223
• LogD (pH = 7.4): 3.3381424
• Log P: 3.358196
• Molar Refractivity: 105.8759 cm^3
• Polarizability: 39.719593 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds