1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 845335
• Molecular Formular: C11H15N5O3S
• Molecular Mass: 297.3335
• Monoisotopic Mass: 297.08956037
• SMILES: S(=O)(=O)(N1CCN(c2c3c(onc3C)ncn2)CC1)C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15N5O3S/c1-8-9-10(12-7-13-11(9)19-14-8)15-3-5-16(6-4-15)20(2,17)18/h7H,3-6H2,1-2H3
• InChIKey: KHAVOKSYWYQURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• Synonyms: 3-methyl-4-[4-(methylsulfonyl)piperazin-1-yl]isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8000533
• LogD (pH = 7.4): -0.7965004
• Log P: -0.7964549
• Molar Refractivity: 73.7005 cm^3
• Polarizability: 28.208271 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.86
• LOG S: -1.84
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 1