12-ethyl-11-methyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 120551
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: n12c(c(c(c(c1S)CC)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(CC)c(n2c1nc1c2cccc1)S
• InChI: InChI=1S/C15H13N3S/c1-3-10-9(2)11(8-16)14-17-12-6-4-5-7-13(12)18(14)15(10)19/h4-7,19H,3H2,1-2H3
• InChIKey: NPRRJFACKVHMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-ethyl-11-methyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 12-ethyl-11-methyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 2-ethyl-1-mercapto-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• PubChem SID: 162214904
• PubChem CID: 931124

CALCULATED PROPERTIES

• Acid pKa: 6.210003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5232565
• LogD (pH = 7.4): 2.6453052
• Log P: 3.4497263
• Molar Refractivity: 79.5602 cm^3
• Polarizability: 31.083506 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true