2-{1-[(3,4-difluorophenyl)methyl]-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 568439
• Molecular Formular: C20H27F2N5O
• Molecular Mass: 391.4580864
• Monoisotopic Mass: 391.21836695
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14(2)25-19-10-20(24-13-23-19)27-7-6-26(16(12-27)5-8-28)11-15-3-4-17(21)18(22)9-15/h3-4,9-10,13-14,16,28H,5-8,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: ZYKWMPLCJPNFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-4-[6-(isopropylamino)-4-pyrimidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8845002
• LogD (pH = 7.4): 2.7371504
• Log P: 2.8794768
• Molar Refractivity: 109.0625 cm^3
• Polarizability: 39.598034 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -3.91
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7