3,7-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 74200
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: Cn1c(N)nc2c3ncc(C)nc3ccc12
• Canonical SMILES: Cc1cnc2c(n1)ccc1c2nc(n1C)N
• InChI: InChI=1S/C11H11N5/c1-6-5-13-9-7(14-6)3-4-8-10(9)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
• InChIKey: LDBGZSRZUHNKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,7-dimethylimidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,7-Dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine; 2-Amino-3,7-dimethylimidazo[4,5-F]quinoxaline

Database IDs

• CAS Number: 78411-56-0
• MDL Number: MFCD00801099
• PubChem SID: 162039119
• PubChem CID: 119308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7198006
• LogD (pH = 7.4): 0.7946563
• Log P: 0.79570687
• Molar Refractivity: 60.0228 cm^3
• Polarizability: 25.074205 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true