4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-ol

• ChemBase ID: 122710
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n12c(c3c(n1)nc(cc3C)C)nc(cc2O)C
• Canonical SMILES: Cc1cc(C)c2c(n1)nn1c2nc(cc1O)C
• InChI: InChI=1S/C12H12N4O/c1-6-4-7(2)13-11-10(6)12-14-8(3)5-9(17)16(12)15-11/h4-5,17H,1-3H3
• InChIKey: FVVFPWTXKHZMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-6-ol
• IUPAC Traditional name: 4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-6-ol
• Synonyms: 2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-ol

Database IDs

• PubChem SID: 162217063
• PubChem CID: 1943099

CALCULATED PROPERTIES

• Acid pKa: 8.40161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6969832
• LogD (pH = 7.4): 1.6569574
• Log P: 1.6975193
• Molar Refractivity: 74.7261 cm^3
• Polarizability: 24.241863 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true