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

• ChemBase ID: 121698
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: n12c(c(c(c(c1NN)CC)C)C#N)nc1c2cccc1
• Canonical SMILES: NNc1c(CC)c(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C15H15N5/c1-3-10-9(2)11(8-16)14-18-12-6-4-5-7-13(12)20(14)15(10)19-17/h4-7,19H,3,17H2,1-2H3
• InChIKey: HPQVWRBUXRICQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216051
• PubChem CID: 853215

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7666528
• LogD (pH = 7.4): 2.969656
• Log P: 2.972719
• Molar Refractivity: 81.2571 cm^3
• Polarizability: 30.583155 Å^3
• Polar Surface Area: 79.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true