4-methyl-3,7,8,10-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,9,11-pentaen-6-one

• ChemBase ID: 57264
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: n12c(c3c([nH]1)nccc3)nc(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c(n1)c1cccnc1[nH]2
• InChI: InChI=1S/C10H8N4O/c1-6-5-8(15)14-10(12-6)7-3-2-4-11-9(7)13-14/h2-5H,1H3,(H,11,13)
• InChIKey: KWEKICYQHOSHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,7,8,10-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,9,11-pentaen-6-one
• IUPAC Traditional name: 4-methyl-3,7,8,10-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,9,11-pentaen-6-one
• Synonyms: 2-Methylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4(6H)-one

Database IDs

• MDL Number: MFCD12198098
• PubChem SID: 162062027
• PubChem CID: 12459815

CALCULATED PROPERTIES

• Acid pKa: 10.820087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0519873
• LogD (pH = 7.4): 1.052732
• Log P: 1.0529056
• Molar Refractivity: 57.6185 cm^3
• Polarizability: 20.020605 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false