N-(2-methanesulfonylethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 769183
• Molecular Formular: C10H15N5O2S
• Molecular Mass: 269.3234
• Monoisotopic Mass: 269.09464575
• SMILES: c12c(c(nc(n1)C)NCCS(=O)(=O)C)cnn2C
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H15N5O2S/c1-7-13-9(11-4-5-18(3,16)17)8-6-12-15(2)10(8)14-7/h6H,4-5H2,1-3H3,(H,11,13,14)
• InChIKey: MDSGHNCQXPDKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-[2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69884723
• LogD (pH = 7.4): -0.69859004
• Log P: -0.69858676
• Molar Refractivity: 81.1051 cm^3
• Polarizability: 26.614946 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -1.66
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4