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

• ChemBase ID: 697462
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c12nc(nc(c1cnn2C)NCC1CS(=O)(=O)CC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C16H18N6O2S/c1-22-16-13(9-19-22)15(18-8-11-4-7-25(23,24)10-11)20-14(21-16)12-2-5-17-6-3-12/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,18,20,21)
• InChIKey: ZYFHLJUDERAAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.029825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.10954083
• LogD (pH = 7.4): 0.111618966
• Log P: 0.11164554
• Molar Refractivity: 117.6157 cm^3
• Polarizability: 37.139145 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.26
• LOG S: -3.37
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 4