2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase ID: 5099
• Molecular Formular: C9H8N6O
• Molecular Mass: 216.19942
• Monoisotopic Mass: 216.07595891
• SMILES: [nH]1c2cc3c(cc2nc1N)nc(N)[nH]c3=O
• Canonical SMILES: Nc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
• InChI: InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
• InChIKey: WFECBOHPSURSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC Traditional name: 2,6-diamino-1H,7H-imidazo[4,5-g]quinazolin-8-one
• Synonyms: 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Database IDs

• PubChem SID: 99443923; 160968529
• PubChem CID: 24741806

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007475
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8096559
• LogD (pH = 7.4): -0.37059444
• Log P: -0.36135614
• Molar Refractivity: 59.2729 cm^3
• Polarizability: 21.59264 Å^3
• Polar Surface Area: 122.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -2.55
• Solubility (Water): 6.13e-01 g/l

DETAILS

DrugBank - DB07452

Drug information: experimental