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

• ChemBase ID: 742156
• Molecular Formular: C14H17N7O2S
• Molecular Mass: 347.39548
• Monoisotopic Mass: 347.11644382
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)NC)c1ccncc1
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C14H17N7O2S/c1-15-24(22,23)8-7-17-13-11-9-18-21(2)14(11)20-12(19-13)10-3-5-16-6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: IUYJXVPCWUXFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanesulfonamide
• Synonyms: N-methyl-2-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593165
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.041782346
• LogD (pH = 7.4): -0.03973032
• Log P: -0.039678324
• Molar Refractivity: 112.7859 cm^3
• Polarizability: 35.336742 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.24
• LOG S: -1.98
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5