N-[(1R,2R)-1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase ID: 422898
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12c(c(nc(n1)C)N[C@H]1[C@H](NC(=O)C)Cc3c1cccc3)cnn2C
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1Nc1nc(C)nc3c1cnn3C)cccc2
• InChI: InChI=1S/C18H20N6O/c1-10-20-17(14-9-19-24(3)18(14)21-10)23-16-13-7-5-4-6-12(13)8-15(16)22-11(2)25/h4-7,9,15-16H,8H2,1-3H3,(H,22,25)(H,20,21,23)/t15-,16-/m1/s1
• InChIKey: GSNNVUUFRWHQOI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC Traditional name: N-[(1R,2R)-1-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• Synonyms: N-{(1R,2R)-1-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3020915
• LogD (pH = 7.4): 1.4842421
• Log P: 1.4871418
• Molar Refractivity: 107.6939 cm^3
• Polarizability: 36.130966 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.0
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3