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

• ChemBase ID: 221487
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2
• InChI: InChI=1S/C22H22N4O4/c1-29-18-10-6-4-8-15(18)20-19-17(23-13-24-19)11-12-26(20)22(28)25-16-9-5-3-7-14(16)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: HUKAVMIPFSXWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277397
• PubChem CID: 42648822

CALCULATED PROPERTIES

• Acid pKa: 11.592412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6253908
• LogD (pH = 7.4): 3.1805077
• Log P: 3.2005248
• Molar Refractivity: 112.3391 cm^3
• Polarizability: 42.2506 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