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

• ChemBase ID: 326163
• Molecular Formular: C14H17N7O2S
• Molecular Mass: 347.39548
• Monoisotopic Mass: 347.11644382
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)NC)c1cnccc1
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C14H17N7O2S/c1-15-24(22,23)7-6-17-13-11-9-18-21(2)14(11)20-12(19-13)10-4-3-5-16-8-10/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,19,20)
• InChIKey: AIOVKCPXABWSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592644
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.04788222
• LogD (pH = 7.4): -0.039808244
• Log P: -0.039678324
• Molar Refractivity: 112.7859 cm^3
• Polarizability: 35.33869 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: -1.05
• LOG S: -2.15
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5