4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine

• ChemBase ID: 374249
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(nc(cc(n1)CC)c1ccc(S(=O)(=O)C)cc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C17H21N3O3S/c1-3-14-12-16(13-4-6-15(7-5-13)24(2,21)22)19-17(18-14)20-8-10-23-11-9-20/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: DFTYCTCNUBWESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine
• Synonyms: 4-{4-ethyl-6-[4-(methylsulfonyl)phenyl]pyrimidin-2-yl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.685654
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3077922
• LogD (pH = 7.4): 2.3231556
• Log P: 2.3233552
• Molar Refractivity: 94.1576 cm^3
• Polarizability: 37.539005 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.1
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4