5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 539767
• Molecular Formular: C16H19FN4O2S
• Molecular Mass: 350.4110632
• Monoisotopic Mass: 350.12127509
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3ncc(cn3)F)CC2)cc1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O2S/c1-24(22,23)15-4-2-13(3-5-15)12-20-6-8-21(9-7-20)16-18-10-14(17)11-19-16/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: BQPDABXKHULYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• Synonyms: 5-fluoro-2-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Polarizability: 34.966434 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.698076
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2712197
• LogD (pH = 7.4): 1.3894327
• Log P: 1.3911685
• Molar Refractivity: 91.9796 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.14
• LOG S: -0.86