2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 596541
• Molecular Formular: C18H23F2N5O
• Molecular Mass: 363.4049264
• Monoisotopic Mass: 363.18706682
• SMILES: N1(C(CN(Cc2cnc(nc2)N)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H23F2N5O/c19-16-2-1-13(7-17(16)20)11-25-5-4-24(12-15(25)3-6-26)10-14-8-22-18(21)23-9-14/h1-2,7-9,15,26H,3-6,10-12H2,(H2,21,22,23)
• InChIKey: LCXHSXMFNZGCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.835598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5761739
• LogD (pH = 7.4): 0.91449946
• Log P: 1.1276137
• Molar Refractivity: 97.8348 cm^3
• Polarizability: 36.312828 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -0.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6