4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 627569
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(S(=O)(=O)N)cc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H20N6O2S/c1-10(2)14-20-15(13-9-19-22(3)16(13)21-14)18-8-11-4-6-12(7-5-11)25(17,23)24/h4-7,9-10H,8H2,1-3H3,(H2,17,23,24)(H,18,20,21)
• InChIKey: HKAHBSQXSILZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzenesulfonamide
• Synonyms: 4-{[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1113431
• LogD (pH = 7.4): 2.11088
• Log P: 2.1114857
• Molar Refractivity: 109.0096 cm^3
• Polarizability: 37.263096 Å^3
• Polar Surface Area: 115.79 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: 0.83
• LOG S: -2.54
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 5