2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium

• ChemBase ID: 6183
• Molecular Formular: C15H16N3S+
• Molecular Mass: 270.37264
• Monoisotopic Mass: 270.10649353
• SMILES: SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1
• Canonical SMILES: SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1
• InChI: InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
• InChIKey: DCUCDCAIOMIBEA-GFCCVEGCSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium
• IUPAC Traditional name: 2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium
• Synonyms: 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

Database IDs

• PubChem SID: 99445046; 160969608
• PubChem CID: 5289417

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065613
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.497809
• LogD (pH = 7.4): 2.944583
• Log P: 2.9573894
• Molar Refractivity: 80.2117 cm^3
• Polarizability: 32.070557 Å^3
• Polar Surface Area: 42.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.64
• LOG S: -5.36
• Solubility (Water): 1.35e-03 g/l

DETAILS

DrugBank - DB08575

Drug information: experimental