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

• ChemBase ID: 733913
• Molecular Formular: C17H21F2N5O
• Molecular Mass: 349.3783464
• Monoisotopic Mass: 349.17141676
• SMILES: n1c(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ccnc(n1)N
• InChI: InChI=1S/C17H21F2N5O/c18-14-2-1-12(9-15(14)19)10-23-6-7-24(11-13(23)4-8-25)16-3-5-21-17(20)22-16/h1-3,5,9,13,25H,4,6-8,10-11H2,(H2,20,21,22)
• InChIKey: LAWDRPBYWZYCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.40312052
• LogD (pH = 7.4): 1.6003537
• Log P: 1.8887182
• Molar Refractivity: 94.0342 cm^3
• Polarizability: 34.114304 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -1.68
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5