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

• ChemBase ID: 222232
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1cccnc1)[nH]cn2)C
• InChI: InChI=1S/C16H19N5O3/c1-10(15(22)24-2)20-16(23)21-7-5-12-13(19-9-18-12)14(21)11-4-3-6-17-8-11/h3-4,6,8-10,14H,5,7H2,1-2H3,(H,18,19)(H,20,23)/t10-,14?/m0/s1
• InChIKey: VSPGSFSGLYHUES-XLLULAGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278142
• PubChem CID: 42648978

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.112556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9758067
• LogD (pH = 7.4): -0.35875875
• Log P: -0.33788016
• Molar Refractivity: 85.4829 cm^3
• Polarizability: 33.00333 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds