5-ethyl-2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 488882
• Molecular Formular: C20H23FN6
• Molecular Mass: 366.4352232
• Monoisotopic Mass: 366.19682299
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6/c1-2-15-11-22-20(23-12-15)27-8-6-26(7-9-27)14-17-13-24-25-19(17)16-4-3-5-18(21)10-16/h3-5,10-13H,2,6-9,14H2,1H3,(H,24,25)
• InChIKey: JNCXUUDORGNOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-ethyl-2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 5-ethyl-2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0402687
• LogD (pH = 7.4): 3.5888865
• Log P: 3.8461096
• Molar Refractivity: 106.0698 cm^3
• Polarizability: 40.285362 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.18
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5