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

• ChemBase ID: 660959
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1CS(=O)(=O)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCC1CCS(=O)(=O)C1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-14-16(19-9-12-5-8-26(24,25)10-12)20-15(13-3-6-18-7-4-13)21-17(14)23(2)22-11/h3-4,6-7,12H,5,8-10H2,1-2H3,(H,19,20,21)
• InChIKey: ZAOWZWSFHDEERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.918112
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.31020996
• LogD (pH = 7.4): 0.31234607
• Log P: 0.3123734
• Molar Refractivity: 122.2072 cm^3
• Polarizability: 38.89767 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: -0.8
• LOG S: -2.54
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 4