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

• ChemBase ID: 222312
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)C(c2c(nc[nH]2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)[nH]cn2
• InChI: InChI=1S/C23H24N4O5/c1-30-18-8-7-14(12-19(18)31-2)21-20-17(24-13-25-20)9-10-27(21)23(29)26-16-6-4-5-15(11-16)22(28)32-3/h4-8,11-13,21H,9-10H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: IIIUYNBCEOAZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278222
• PubChem CID: 42648994

CALCULATED PROPERTIES

• Acid pKa: 12.05392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8172871
• LogD (pH = 7.4): 2.3728178
• Log P: 2.3928535
• Molar Refractivity: 118.8023 cm^3
• Polarizability: 44.785732 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