2-{1-[(2-fluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 347394
• Molecular Formular: C19H25FN4OS
• Molecular Mass: 376.4914032
• Monoisotopic Mass: 376.17331066
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H25FN4OS/c1-26-19-21-10-15(11-22-19)12-23-7-8-24(17(14-23)6-9-25)13-16-4-2-3-5-18(16)20/h2-5,10-11,17,25H,6-9,12-14H2,1H3
• InChIKey: FSFXXJZAGZCNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(2-fluorobenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6918682
• LogD (pH = 7.4): 2.209627
• Log P: 2.4420547
• Molar Refractivity: 105.6769 cm^3
• Polarizability: 40.374958 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -1.3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6