1-{13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethan-1-one

• ChemBase ID: 122760
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c12n(c(c(cn2)C(=O)C)C)c2c(n1)cccc2
• Canonical SMILES: CC(=O)c1cnc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C13H11N3O/c1-8-10(9(2)17)7-14-13-15-11-5-3-4-6-12(11)16(8)13/h3-7H,1-2H3
• InChIKey: KPZYFTNCMGRAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethan-1-one
• IUPAC Traditional name: 1-{13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethanone
• Synonyms: 1-(4-methylbenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)ethanone

Database IDs

• PubChem SID: 162217113
• PubChem CID: 16641386

CALCULATED PROPERTIES

• Acid pKa: 15.652984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96781
• LogD (pH = 7.4): 0.969214
• Log P: 0.96923196
• Molar Refractivity: 66.2978 cm^3
• Polarizability: 25.424915 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true