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

• ChemBase ID: 222558
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C18H23N5O3S/c1-26-17(24)14(6-10-27-2)22-18(25)23-9-5-13-15(21-11-20-13)16(23)12-3-7-19-8-4-12/h3-4,7-8,11,14,16H,5-6,9-10H2,1-2H3,(H,20,21)(H,22,25)/t14-,16?/m0/s1
• InChIKey: VNHVDWRJFQXXDZ-LBAUFKAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278468
• PubChem CID: 42649034

CALCULATED PROPERTIES

• Acid pKa: 12.11456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36780903
• LogD (pH = 7.4): 0.29195926
• Log P: 0.31354824
• Molar Refractivity: 102.5716 cm^3
• Polarizability: 39.73259 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds