2-{1-[(3,4-difluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 363015
• Molecular Formular: C20H27F2N5O
• Molecular Mass: 391.4580864
• Monoisotopic Mass: 391.21836695
• SMILES: n1c(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14(2)24-19-5-7-23-20(25-19)27-9-8-26(16(13-27)6-10-28)12-15-3-4-17(21)18(22)11-15/h3-5,7,11,14,16,28H,6,8-10,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: WTWFKEWOEJQAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[4-(isopropylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-4-[4-(isopropylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.75
• LOG S: -4.25
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 108.695 cm^3
• Polarizability: 39.60214 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.341879
• LogD (pH = 7.4): 2.8937693
• Log P: 2.9638054