(3R,4S)-4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase ID: 826306
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c12c(nc(nc1N1CCN([C@@H]3[C@@H](O)COC3)CCC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H30N6O2/c1-19(2,3)18-21-16-13(10-20-23(16)4)17(22-18)25-7-5-6-24(8-9-25)14-11-27-12-15(14)26/h10,14-15,26H,5-9,11-12H2,1-4H3/t14-,15-/m0/s1
• InChIKey: UCMMNBMXKOUMDM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744332
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.39120936
• LogD (pH = 7.4): 1.3708225
• Log P: 1.988254
• Molar Refractivity: 116.5976 cm^3
• Polarizability: 40.34348 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -1.66
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3