4-amino-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 76795
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: s1c2c(c3c1nc(cc3C)C)nc([nH]c2=O)N
• Canonical SMILES: Cc1cc(C)c2c(n1)sc1c2nc([nH]c1=O)N
• InChI: InChI=1S/C11H10N4OS/c1-4-3-5(2)13-10-6(4)7-8(17-10)9(16)15-11(12)14-7/h3H,1-2H3,(H3,12,14,15,16)
• InChIKey: BVWHVCVOPDYCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 4-amino-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 2-Amino-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00823241
• PubChem SID: 162041697
• PubChem CID: 1382064

CALCULATED PROPERTIES

• Acid pKa: 10.6908045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2924173
• LogD (pH = 7.4): 1.2999113
• Log P: 1.300107
• Molar Refractivity: 66.7413 cm^3
• Polarizability: 24.317793 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant