2-(4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 521793
• Molecular Formular: C20H32N6O3S
• Molecular Mass: 436.57148
• Monoisotopic Mass: 436.22565991
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CCN(c2nccnc2)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2nccnc2)cnc1S(=O)(=O)CC(C)(C)C
• InChI: InChI=1S/C20H32N6O3S/c1-20(2,3)16-30(27,28)19-23-13-17(26(19)11-12-29-4)15-24-7-9-25(10-8-24)18-14-21-5-6-22-18/h5-6,13-14H,7-12,15-16H2,1-4H3
• InChIKey: GQWHNNMKKOQZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.0640451
• LogD (pH = 7.4): 1.0889516
• Log P: 1.0892785
• Molar Refractivity: 117.4577 cm^3
• Polarizability: 45.625034 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.85
• LOG S: -1.19
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8