2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 580458
• Molecular Formular: C20H27FN6O
• Molecular Mass: 386.4663832
• Monoisotopic Mass: 386.22303773
• SMILES: n1c(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H27FN6O/c21-15-3-1-14(2-4-15)12-26-8-9-27(13-17(26)7-10-28)19-11-18(23-16-5-6-16)24-20(22)25-19/h1-4,11,16-17,28H,5-10,12-13H2,(H3,22,23,24,25)
• InChIKey: LWKAWUVEPPAZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[2-amino-6-(cyclopropylamino)-4-pyrimidinyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890382
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5045512
• LogD (pH = 7.4): 1.9984498
• Log P: 2.2788165
• Molar Refractivity: 111.5363 cm^3
• Polarizability: 40.32386 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.99
• LOG S: -3.56
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7