N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase ID: 374640
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(N(CC2)C)C)cn1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-14-12-22(9-8-21(14)2)13-15-10-18-17(19-11-15)20-25(23,24)16-6-4-3-5-7-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,18,19,20)
• InChIKey: YSRSBUDHOIBJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• Synonyms: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.879344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9943187
• LogD (pH = 7.4): 0.28250313
• Log P: 0.39235187
• Molar Refractivity: 98.5121 cm^3
• Polarizability: 38.61977 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -0.86
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4