1H-imidazo[4,5-d]pyridazin-2-amine

• ChemBase ID: 306225
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: n1ncc2c(c1)nc([nH]2)N
• Canonical SMILES: Nc1nc2c([nH]1)cnnc2
• InChI: InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10)
• InChIKey: BUYBPEINWQQOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazo[4,5-d]pyridazin-2-amine
• IUPAC Traditional name: 1H-imidazo[4,5-d]pyridazin-2-amine
• Synonyms: Zarzissine

Database IDs

• CAS Number: 160568-14-9

CALCULATED PROPERTIES

• Acid pKa: 10.290981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1290227
• LogD (pH = 7.4): -1.0837225
• Log P: -1.0826143
• Molar Refractivity: 36.8486 cm^3
• Polarizability: 14.012418 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder