2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 355228
• Molecular Formular: C14H16N8OS2
• Molecular Mass: 376.45984
• Monoisotopic Mass: 376.08884917
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)CSc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)CSc1nnc(s1)N
• InChI: InChI=1S/C14H16N8OS2/c15-13-17-18-14(25-13)24-9-12(23)21-7-5-20(6-8-21)11-2-1-10-16-3-4-22(10)19-11/h1-4H,5-9H2,(H2,15,17)
• InChIKey: MFONOORSKWCNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethanone
• Synonyms: 5-{[2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.450417
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6960006
• LogD (pH = 7.4): 0.73504037
• Log P: 0.73556614
• Molar Refractivity: 110.2206 cm^3
• Polarizability: 35.909737 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -3.1
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 4