6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase ID: 4665
• Molecular Formular: C9H7N5O
• Molecular Mass: 201.18478
• Monoisotopic Mass: 201.06505987
• SMILES: n1c[nH]c2cc3nc(N)[nH]c(=O)c3cc12
• Canonical SMILES: Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1
• InChI: InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
• InChIKey: VQSMWFVKBKMHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC Traditional name: 6-amino-3H,7H-imidazo[4,5-g]quinazolin-8-one
• Synonyms: 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

Database IDs

• PubChem SID: 160968097; 99443483
• PubChem CID: 11287125

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.058591
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36683542
• LogD (pH = 7.4): -0.21867529
• Log P: -0.21668018
• Molar Refractivity: 55.0992 cm^3
• Polarizability: 20.444614 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -2.68
• Solubility (Water): 4.20e-01 g/l

DETAILS

DrugBank - DB07012

Drug information: experimental