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

• ChemBase ID: 221637
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C22H22N4O4/c1-29-17-8-6-14(7-9-17)20-19-18(23-13-24-19)10-11-26(20)22(28)25-16-5-3-4-15(12-16)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: BEVBPEXBIOTIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277547
• PubChem CID: 42648859

CALCULATED PROPERTIES

• Acid pKa: 12.05395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9749514
• LogD (pH = 7.4): 2.5304885
• Log P: 2.5505247
• Molar Refractivity: 112.3391 cm^3
• Polarizability: 42.248413 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds