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

• ChemBase ID: 224032
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2C)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2)C
• InChI: InChI=1S/C21H21N5O3/c1-13-3-4-15(20(27)29-2)11-17(13)25-21(28)26-10-7-16-18(24-12-23-16)19(26)14-5-8-22-9-6-14/h3-6,8-9,11-12,19H,7,10H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: UVWFTDWPPKJTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279942
• PubChem CID: 49652679

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.072713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3225887
• LogD (pH = 7.4): 1.9823554
• Log P: 2.003945
• Molar Refractivity: 108.7602 cm^3
• Polarizability: 40.59762 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds