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

• ChemBase ID: 344940
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)24-19-11-20(23-14-22-19)26-9-8-25(18(13-26)7-10-27)12-16-3-5-17(21)6-4-16/h3-6,11,14-15,18,27H,7-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: FEWFDXRQWBLRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-fluorobenzyl)-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): 0.20142725
• LogD (pH = 7.4): 2.4750965
• Log P: 2.736775
• Molar Refractivity: 108.8461 cm^3
• Polarizability: 39.894733 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: 3.39
• LOG S: -3.81
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7