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

• ChemBase ID: 6122
• Molecular Formular: C10H9N5O
• Molecular Mass: 215.21136
• Monoisotopic Mass: 215.08070993
• SMILES: c1(N)nc2cc3nc(C)[nH]c3cc2c(=O)[nH]1
• Canonical SMILES: Cc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
• InChI: InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
• InChIKey: PLJNUNPYZVVIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969547; 99444982
• PubChem CID: 24741805

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.062078
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20424548
• LogD (pH = 7.4): -0.095040135
• Log P: -0.09361545
• Molar Refractivity: 59.5399 cm^3
• Polarizability: 22.204071 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.28
• LOG S: -2.98
• Solubility (Water): 2.27e-01 g/l

DETAILS

DrugBank - DB08511

Drug information: experimental