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

• ChemBase ID: 381925
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(nc(n1)CCC)n(nc2)C)C
• Canonical SMILES: CCCc1nc(NCC2OCCN(C2)S(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O3S/c1-4-5-13-18-14(12-9-17-20(2)15(12)19-13)16-8-11-10-21(6-7-24-11)25(3,22)23/h9,11H,4-8,10H2,1-3H3,(H,16,18,19)
• InChIKey: XIOMFOKYDGQXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.48

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.679558
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.30948508
• LogD (pH = 7.4): 0.30966055
• Log P: 0.3096628
• Molar Refractivity: 106.9016 cm^3
• Polarizability: 36.939224 Å^3
• Polar Surface Area: 102.24 Å^2