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

• ChemBase ID: 569980
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C(C)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H26N4OS/c1-12(2)19-6-5-18(10-14(19)4-8-21)11-15-13(3)17-16-20(15)7-9-22-16/h7,9,12,14,21H,4-6,8,10-11H2,1-3H3
• InChIKey: FXPVIRYSKXAQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1422236
• LogD (pH = 7.4): -0.40588784
• Log P: 0.8361462
• Molar Refractivity: 102.5695 cm^3
• Polarizability: 35.094624 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -1.2
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 4