1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one

• ChemBase ID: 4267
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: C1CC1CNc1ccc2n(n1)c(cn2)c1cc(ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2
• InChI: InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
• InChIKey: IVUBNTNWKIPCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one
• IUPAC Traditional name: @imidazopyridazin 1
• Synonyms: IMIDAZOPYRIDAZIN 1

Database IDs

• PubChem SID: 160967699; 46508601
• PubChem CID: 5459373

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.980937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9553059
• LogD (pH = 7.4): 2.5964313
• Log P: 2.6256595
• Molar Refractivity: 101.6394 cm^3
• Polarizability: 34.848488 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -4.27
• Solubility (Water): 1.65e-02 g/l

DETAILS

DrugBank - DB04715

Drug information: experimental