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

• ChemBase ID: 621349
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC=C(C)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H28N4OS/c1-14(2)4-6-21-8-7-20(12-16(21)5-10-23)13-17-15(3)19-18-22(17)9-11-24-18/h4,9,11,16,23H,5-8,10,12-13H2,1-3H3
• InChIKey: PVMKWYZVTWMGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.4240093
• Molar Refractivity: 112.5203 cm^3
• Polarizability: 38.532078 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1494129
• LogD (pH = 7.4): 0.63220984

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -2.08
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1