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

• ChemBase ID: 692626
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n1c(N2CC(N(Cc3c(F)cccc3)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)23-19-7-9-22-20(24-19)26-11-10-25(17(14-26)8-12-27)13-16-5-3-4-6-18(16)21/h3-7,9,15,17,27H,8,10-14H2,1-2H3,(H,22,23,24)
• InChIKey: BIIBKUPFGWTNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9814133
• LogD (pH = 7.4): 2.6873555
• Log P: 2.8211033
• Molar Refractivity: 108.4786 cm^3
• Polarizability: 39.89879 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: 3.79
• LOG S: -4.15
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7