N-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 840611
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNc1c2c(n(nc2C)C)ncn1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N6O3S/c1-11-14-15(18-10-19-16(14)22(2)21-11)17-8-9-20-26(23,24)13-6-4-12(25-3)5-7-13/h4-7,10,20H,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: CFZCEZFLAYKBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4-methoxybenzenesulfonamide
• Synonyms: N-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449623
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.32997522
• LogD (pH = 7.4): 0.50029635
• Log P: 0.53629774
• Molar Refractivity: 110.6116 cm^3
• Polarizability: 37.97154 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6