4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine

• ChemBase ID: 760362
• Molecular Formular: C15H16FN3O3S
• Molecular Mass: 337.3692432
• Monoisotopic Mass: 337.08964061
• SMILES: n1c(c(cnc1c1ccc(S(=O)(=O)C)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H16FN3O3S/c1-23(20,21)12-4-2-11(3-5-12)14-17-10-13(16)15(18-14)19-6-8-22-9-7-19/h2-5,10H,6-9H2,1H3
• InChIKey: JECPYNJKTHIRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine
• Synonyms: 4-{5-fluoro-2-[4-(methylsulfonyl)phenyl]pyrimidin-4-yl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.674816
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9332474
• LogD (pH = 7.4): 1.9377916
• Log P: 1.9378499
• Molar Refractivity: 96.17 cm^3
• Polarizability: 32.99091 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -2.13
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3