3,10,12-trimethyl-3,4,8,10,11-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,6,8,11-tetraen-5-one

• ChemBase ID: 82917
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1(c2c(cnc3c2c(nn3C)C)c(=O)[nH]1)C
• Canonical SMILES: Cc1nn(c2c1c1n(C)[nH]c(=O)c1cn2)C
• InChI: InChI=1S/C10H11N5O/c1-5-7-8-6(10(16)13-14(8)2)4-11-9(7)15(3)12-5/h4H,1-3H3,(H,13,16)
• InChIKey: LTSOCXDJBJXBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,12-trimethyl-3,4,8,10,11-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,6,8,11-tetraen-5-one
• IUPAC Traditional name: 3,10,12-trimethyl-3,4,8,10,11-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,6,8,11-tetraen-5-one
• Synonyms: 1,6,8-trimethyl-1,2,3,6-tetrahydrodipyrazolo[3,4-b:3,4-d]pyridin-3-one

Database IDs

• CAS Number: 81153-35-7
• MDL Number: MFCD00219771
• PubChem SID: 162070036
• PubChem CID: 2779300

CALCULATED PROPERTIES

• Acid pKa: 14.383305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27236587
• LogD (pH = 7.4): -0.27234307
• Log P: -0.27234274
• Molar Refractivity: 80.1826 cm^3
• Polarizability: 21.72176 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true