4-{4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl}morpholine

• ChemBase ID: 622436
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: n1c(nc(cc1N1CCN(S(=O)(=O)CC)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C16H27N5O3S/c1-3-14-13-15(18-16(17-14)20-9-11-24-12-10-20)19-5-7-21(8-6-19)25(22,23)4-2/h13H,3-12H2,1-2H3
• InChIKey: WCCVYPOYBAYRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl}morpholine
• Synonyms: 4-{4-ethyl-6-[4-(ethylsulfonyl)piperazin-1-yl]pyrimidin-2-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.3980502
• LogD (pH = 7.4): 0.9292789
• Log P: 1.2305222
• Molar Refractivity: 98.9266 cm^3
• Polarizability: 37.45237 Å^3
• Polar Surface Area: 78.87 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: 1.13
• LOG S: -2.86
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4