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

• ChemBase ID: 221472
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccncc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C15H17N5O3/c1-23-12(21)8-17-15(22)20-7-4-11-13(19-9-18-11)14(20)10-2-5-16-6-3-10/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: PTVZDPDEDIJGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277382
• PubChem CID: 42648817

CALCULATED PROPERTIES

• Acid pKa: 12.113967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5880016
• LogD (pH = 7.4): -0.9282334
• Log P: -0.9066444
• Molar Refractivity: 80.989 cm^3
• Polarizability: 31.172964 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds