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

• ChemBase ID: 362183
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: c12c(c(nc(n1)c1ncccc1)NC1CS(=O)(=O)C=C1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NC1C=CS(=O)(=O)C1)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C16H16N6O2S/c1-10-13-15(18-11-6-8-25(23,24)9-11)19-14(12-5-3-4-7-17-12)20-16(13)22(2)21-10/h3-8,11H,9H2,1-2H3,(H,18,19,20)
• InChIKey: AUKDXQIKQNXOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62666
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8952113
• LogD (pH = 7.4): 0.89533967
• Log P: 0.89534134
• Molar Refractivity: 116.3481 cm^3
• Polarizability: 36.824448 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.56
• LOG S: -2.63
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 3