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

• ChemBase ID: 223689
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: C1(N(C(=O)Nc2cc(C(=O)O)ccc2)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cccc(c1)C(=O)O)OC
• InChI: InChI=1S/C22H22N4O5/c1-30-15-6-7-18(31-2)16(11-15)20-19-17(23-12-24-19)8-9-26(20)22(29)25-14-5-3-4-13(10-14)21(27)28/h3-7,10-12,20H,8-9H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)
• InChIKey: NFGXGGZEZBHTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279599
• PubChem CID: 49652415

CALCULATED PROPERTIES

• Acid pKa: 3.9130383
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7231385
• LogD (pH = 7.4): -0.45495906
• Log P: 0.79600435
• Molar Refractivity: 114.0332 cm^3
• Polarizability: 42.703583 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