1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 529284
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C13H17N5OS/c1-20-10-13(19)17-8-6-16(7-9-17)12-3-2-11-14-4-5-18(11)15-12/h2-5H,6-10H2,1H3
• InChIKey: BMUQHLCQYHUMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-(methylsulfanyl)ethanone
• Synonyms: 6-{4-[(methylthio)acetyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0034987
• LogD (pH = 7.4): 1.0425369
• Log P: 1.0430626
• Molar Refractivity: 91.3172 cm^3
• Polarizability: 29.983896 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.33
• LOG S: -2.35
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3