3-{5-amino-6-[4-(ethanesulfonyl)piperazin-1-yl]pyrazin-2-yl}phenol

• ChemBase ID: 471584
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCN(c2nc(c3cc(O)ccc3)cnc2N)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1nc(cnc1N)c1cccc(c1)O
• InChI: InChI=1S/C16H21N5O3S/c1-2-25(23,24)21-8-6-20(7-9-21)16-15(17)18-11-14(19-16)12-4-3-5-13(22)10-12/h3-5,10-11,22H,2,6-9H2,1H3,(H2,17,18)
• InChIKey: OPBKCNHGZSWPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-amino-6-[4-(ethanesulfonyl)piperazin-1-yl]pyrazin-2-yl}phenol
• IUPAC Traditional name: 3-{5-amino-6-[4-(ethanesulfonyl)piperazin-1-yl]pyrazin-2-yl}phenol
• Synonyms: 3-{5-amino-6-[4-(ethylsulfonyl)piperazin-1-yl]pyrazin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593501
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8131141
• LogD (pH = 7.4): 0.81073433
• Log P: 0.8134942
• Molar Refractivity: 97.04 cm^3
• Polarizability: 38.01216 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -2.31
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3