N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 463437
• Molecular Formular: C16H26N6O2S
• Molecular Mass: 366.48164
• Monoisotopic Mass: 366.1837951
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(S(=O)(=O)C)CCC1)C(C)C
• Canonical SMILES: CC(c1nc(NCC2CCCN(C2)S(=O)(=O)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H26N6O2S/c1-11(2)14-19-15(13-9-18-21(3)16(13)20-14)17-8-12-6-5-7-22(10-12)25(4,23)24/h9,11-12H,5-8,10H2,1-4H3,(H,17,19,20)
• InChIKey: JNKCBUUQGWAABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-isopropyl-1-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.256538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1647161
• LogD (pH = 7.4): 1.164862
• Log P: 1.164864
• Molar Refractivity: 110.2816 cm^3
• Polarizability: 38.044655 Å^3
• Polar Surface Area: 93.01 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: 1.41
• LOG S: -3.08
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4