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

• ChemBase ID: 221332
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: N1(C(=O)Nc2c(C(=O)OC)cccc2)C(c2c(nc[nH]2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)[nH]cn2
• InChI: InChI=1S/C23H24N4O5/c1-30-18-9-8-14(12-19(18)31-2)21-20-17(24-13-25-20)10-11-27(21)23(29)26-16-7-5-4-6-15(16)22(28)32-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: DPTMYQCFKMIPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277242
• PubChem CID: 42648780

CALCULATED PROPERTIES

• Acid pKa: 11.593302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4672868
• LogD (pH = 7.4): 3.0228004
• Log P: 3.0428536
• Molar Refractivity: 118.8023 cm^3
• Polarizability: 44.78763 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds