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

• ChemBase ID: 223751
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2C)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(ccc1C)C(=O)OC
• InChI: InChI=1S/C24H26N4O5/c1-14-5-6-15(23(29)33-4)11-20(14)27-24(30)28-8-7-19-21(26-13-25-19)22(28)16-9-17(31-2)12-18(10-16)32-3/h5-6,9-13,22H,7-8H2,1-4H3,(H,25,26)(H,27,30)
• InChIKey: GAUQUKOLIPYLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279661
• PubChem CID: 49652463

CALCULATED PROPERTIES

• Acid pKa: 12.072686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3307154
• LogD (pH = 7.4): 2.88624
• Log P: 2.906275
• Molar Refractivity: 123.8435 cm^3
• Polarizability: 46.544968 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