2-{[4-(3,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase ID: 223427
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: N1(C(=O)Nc2c(C(=O)O)cccc2)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C22H22N4O5/c1-30-14-9-13(10-15(11-14)31-2)20-19-18(23-12-24-19)7-8-26(20)22(29)25-17-6-4-3-5-16(17)21(27)28/h3-6,9-12,20H,7-8H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)
• InChIKey: MVSCJKXYSXVYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279337
• PubChem CID: 49652219

CALCULATED PROPERTIES

• Acid pKa: 3.5293212
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3418183
• LogD (pH = 7.4): 0.16960219
• Log P: 1.4094241
• Molar Refractivity: 114.0332 cm^3
• Polarizability: 42.70614 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds