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

• ChemBase ID: 221547
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: C1(N(C(=O)Nc2ccc(C(=O)OC)cc2)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)C(=O)OC)OC
• InChI: InChI=1S/C23H24N4O5/c1-30-16-8-9-19(31-2)17(12-16)21-20-18(24-13-25-20)10-11-27(21)23(29)26-15-6-4-14(5-7-15)22(28)32-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: DOQBYAKSKODCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277457
• PubChem CID: 42648838

CALCULATED PROPERTIES

• Acid pKa: 11.984045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8177269
• LogD (pH = 7.4): 2.3728528
• Log P: 2.3928535
• Molar Refractivity: 118.8023 cm^3
• Polarizability: 44.78359 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