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

• ChemBase ID: 221367
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: C1(N(C(=O)Nc2cc(C(=O)OC)ccc2)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C23H24N4O5/c1-30-18-9-5-8-16(21(18)31-2)20-19-17(24-13-25-19)10-11-27(20)23(29)26-15-7-4-6-14(12-15)22(28)32-3/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: BIIHJSOQDGCQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277277
• PubChem CID: 42648788

CALCULATED PROPERTIES

• Acid pKa: 12.051982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8177272
• LogD (pH = 7.4): 2.3728542
• Log P: 2.3928535
• Molar Refractivity: 118.8023 cm^3
• Polarizability: 44.786007 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