4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 323880
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C16H22N6O2S/c17-25(23,24)22-8-6-21(7-9-22)13-15-11-19-16(20-12-15)18-10-14-4-2-1-3-5-14/h1-5,11-12H,6-10,13H2,(H2,17,23,24)(H,18,19,20)
• InChIKey: UGIGKAJYLKIWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418005
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.24985649
• LogD (pH = 7.4): -0.023671437
• Log P: -0.019832183
• Molar Refractivity: 98.7144 cm^3
• Polarizability: 37.967648 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -1.69
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5