2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione

• ChemBase ID: 2179
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: n1c(CCCC)[nH]c2c(=O)[nH][nH]c(=O)c12
• Canonical SMILES: CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
• InChIKey: DQHJYYALMHIEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione
• IUPAC Traditional name: 2-butyl-1H,5H,6H-imidazo[4,5-d]pyridazine-4,7-dione
• Synonyms: 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

Database IDs

• PubChem SID: 46507355; 160965632
• PubChem CID: 3465283

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4236646
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.010970271
• LogD (pH = 7.4): -0.22620535
• Log P: 0.015484698
• Molar Refractivity: 53.3447 cm^3
• Polarizability: 19.503786 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -2.65
• Solubility (Water): 4.70e-01 g/l

DETAILS

DrugBank - DB02441

Drug information: experimental