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

• ChemBase ID: 221424
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2
• InChI: InChI=1S/C22H22N4O4/c1-29-18-9-4-3-8-16(18)20-19-17(23-13-24-19)10-11-26(20)22(28)25-15-7-5-6-14(12-15)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: JYFUZLNSYALOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277334
• PubChem CID: 42648804

CALCULATED PROPERTIES

• Acid pKa: 12.052015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9753909
• LogD (pH = 7.4): 2.530525
• Log P: 2.5505247
• Molar Refractivity: 112.3391 cm^3
• Polarizability: 42.24869 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