2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylethane-1-sulfonamide

• ChemBase ID: 389724
• Molecular Formular: C13H22N6O2S
• Molecular Mass: 326.41778
• Monoisotopic Mass: 326.15249497
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)NC)C(C)(C)C
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C13H22N6O2S/c1-13(2,3)12-17-10(15-6-7-22(20,21)14-4)9-8-16-19(5)11(9)18-12/h8,14H,6-7H2,1-5H3,(H,15,17,18)
• InChIKey: DDLOCMAOWQWYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylethanesulfonamide
• Synonyms: 2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.595398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1261933
• LogD (pH = 7.4): 1.1262683
• Log P: 1.1262949
• Molar Refractivity: 97.8585 cm^3
• Polarizability: 33.261997 Å^3
• Polar Surface Area: 101.8 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: 0.37
• LOG S: -1.9
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5