1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 591570
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12c(N[C@@H]3[C@H](Cc4onc(c4)C)COC3)ncnc1n(nc2C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N6O2/c1-9-4-12(24-21-9)5-11-6-23-7-13(11)19-15-14-10(2)20-22(3)16(14)18-8-17-15/h4,8,11,13H,5-7H2,1-3H3,(H,17,18,19)/t11-,13+/m1/s1
• InChIKey: PCUQIJQBYRIKMR-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.537376
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5606659
• LogD (pH = 7.4): 0.24810773
• Log P: 0.28147307
• Molar Refractivity: 101.7923 cm^3
• Polarizability: 33.332176 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.11
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 4