N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}benzenesulfonamide

• ChemBase ID: 582845
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(CC1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-19-20-13-16(14-21-19)15-23-11-6-7-17(10-12-23)22-26(24,25)18-8-4-3-5-9-18/h3-5,8-9,13-14,17,22H,2,6-7,10-12,15H2,1H3
• InChIKey: AXNLGXNYGLYMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}benzenesulfonamide
• IUPAC Traditional name: N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}benzenesulfonamide
• Synonyms: N-{1-[(2-ethyl-5-pyrimidinyl)methyl]-4-azepanyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53872436
• LogD (pH = 7.4): 2.0880444
• Log P: 2.3452055
• Molar Refractivity: 103.7365 cm^3
• Polarizability: 40.69701 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.37
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5