1-{imidazo[1,2-b]pyridazin-6-yl}-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazine

• ChemBase ID: 698033
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: c1(nc(sc1)SC)C(=O)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C15H16N6OS2/c1-23-15-17-11(10-24-15)14(22)20-8-6-19(7-9-20)13-3-2-12-16-4-5-21(12)18-13/h2-5,10H,6-9H2,1H3
• InChIKey: HZTGRTXRNBBIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazine
• Synonyms: 6-(4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperazin-1-yl)imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6012087
• LogD (pH = 7.4): 2.6402469
• Log P: 2.6407726
• Molar Refractivity: 106.5761 cm^3
• Polarizability: 35.37392 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.7
• LOG S: -2.54
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3