3-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 664680
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: c12nc(nc(c1cnn2C)NC1CS(=O)(=O)C=C1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1C=CS(=O)(=O)C1)c1cccnc1
• InChI: InChI=1S/C15H14N6O2S/c1-21-15-12(8-17-21)14(18-11-4-6-24(22,23)9-11)19-13(20-15)10-3-2-5-16-7-10/h2-8,11H,9H2,1H3,(H,18,19,20)
• InChIKey: SYRYHJNIPQYKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3073969
• Log P: 0.3075004
• Molar Refractivity: 112.1286 cm^3
• Polarizability: 35.058823 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.626692
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.29937208

供应商提供(Chembridge)

• Log P: -1.01
• LOG S: -2.14
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1