1,4-dimethyl (2S)-2-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate

• ChemBase ID: 222158
• Molecular Formular: C18H21N5O5
• Molecular Mass: 387.38984
• Monoisotopic Mass: 387.1542688
• SMILES: N1(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)CC(=O)OC
• InChI: InChI=1S/C18H21N5O5/c1-27-14(24)9-13(17(25)28-2)22-18(26)23-8-6-11-15(21-10-20-11)16(23)12-5-3-4-7-19-12/h3-5,7,10,13,16H,6,8-9H2,1-2H3,(H,20,21)(H,22,26)/t13-,16?/m0/s1
• InChIKey: LQASKYIBVYEDEW-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]butanedioate

Database IDs

• PubChem SID: 164278068
• PubChem CID: 42648964

CALCULATED PROPERTIES

• Acid pKa: 12.052134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1732067
• LogD (pH = 7.4): -0.6196207
• Log P: -0.6001369
• Molar Refractivity: 95.8403 cm^3
• Polarizability: 37.524475 Å^3
• Polar Surface Area: 126.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds