(2R,6S)-2,6-dimethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 749811
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c12c(N3C[C@@H](O[C@@H](C3)C)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2C[C@H](C)O[C@@H](C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O/c1-5-6-13-17-14-12(7-16-19(14)4)15(18-13)20-8-10(2)21-11(3)9-20/h7,10-11H,5-6,8-9H2,1-4H3/t10-,11+
• InChIKey: FUSQUFOMQVQNBP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6817594
• LogD (pH = 7.4): 2.771755
• Log P: 2.7730334
• Molar Refractivity: 94.4125 cm^3
• Polarizability: 31.55079 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.1
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3