1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-amine

• ChemBase ID: 122721
• Molecular Formular: C9H7N5
• Molecular Mass: 185.18538
• Monoisotopic Mass: 185.07014525
• SMILES: c12n(cnc(n1)N)c1c(n2)cccc1
• Canonical SMILES: Nc1ncn2c(n1)nc1c2cccc1
• InChI: InChI=1S/C9H7N5/c10-8-11-5-14-7-4-2-1-3-6(7)12-9(14)13-8/h1-5H,(H2,10,12,13)
• InChIKey: REQUSPHPOKKVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-11-amine
• IUPAC Traditional name: 1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-11-amine
• Synonyms: benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-amine

Database IDs

• PubChem SID: 162217074
• PubChem CID: 387165

CALCULATED PROPERTIES

• Acid pKa: 15.650636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36716273
• LogD (pH = 7.4): 0.37525916
• Log P: 0.37536353
• Molar Refractivity: 54.5658 cm^3
• Polarizability: 20.161758 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true