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

• ChemBase ID: 628926
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c12c(c(nc(n1)CCC)NCc1ccc(S(=O)(=O)N)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6O2S/c1-3-4-14-20-15(13-10-19-22(2)16(13)21-14)18-9-11-5-7-12(8-6-11)25(17,23)24/h5-8,10H,3-4,9H2,1-2H3,(H2,17,23,24)(H,18,20,21)
• InChIKey: ZQFSDOMLPWCUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2172785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.860471
• LogD (pH = 7.4): 1.9924752
• Log P: 1.9950634
• Molar Refractivity: 109.0361 cm^3
• Polarizability: 37.26331 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -3.27
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6