2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 507325
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC(C)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H28N4OS/c1-13(2)10-20-6-5-19(11-15(20)4-8-22)12-16-14(3)18-17-21(16)7-9-23-17/h7,9,13,15,22H,4-6,8,10-12H2,1-3H3
• InChIKey: GISXTPNQFUXGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-{1-isobutyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8732874
• LogD (pH = 7.4): -0.24318267
• Log P: 1.3070663
• Molar Refractivity: 107.1463 cm^3
• Polarizability: 36.934128 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -1.34
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 5