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

• ChemBase ID: 221543
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H24N4O5/c1-30-17-10-15(11-18(12-17)31-2)21-20-19(24-13-25-20)8-9-27(21)23(29)26-16-6-4-14(5-7-16)22(28)32-3/h4-7,10-13,21H,8-9H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: MHCGUEJBHUWTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277453
• PubChem CID: 42648837

CALCULATED PROPERTIES

• Acid pKa: 11.985735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8172939
• LogD (pH = 7.4): 2.3728168
• Log P: 2.3928535
• Molar Refractivity: 118.8023 cm^3
• Polarizability: 44.784264 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