4-(2-amino-6-methylpyrimidin-4-yl)-N-benzylpiperazine-1-sulfonamide

• ChemBase ID: 831469
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C)N)CC1)NCc1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H22N6O2S/c1-13-11-15(20-16(17)19-13)21-7-9-22(10-8-21)25(23,24)18-12-14-5-3-2-4-6-14/h2-6,11,18H,7-10,12H2,1H3,(H2,17,19,20)
• InChIKey: DKUCXFKXMGUESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-6-methylpyrimidin-4-yl)-N-benzylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-6-methylpyrimidin-4-yl)-N-benzylpiperazine-1-sulfonamide
• Synonyms: 4-(2-amino-6-methylpyrimidin-4-yl)-N-benzylpiperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98403
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0432724
• LogD (pH = 7.4): 0.104414694
• Log P: 0.7946146
• Molar Refractivity: 98.9086 cm^3
• Polarizability: 37.513176 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.18
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3