6-tert-butyl-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 749140
• Molecular Formular: C17H28N6
• Molecular Mass: 316.44442
• Monoisotopic Mass: 316.23754493
• SMILES: c12nc(nc(c1cnn2C)NC[C@@H]1N(CCC1)CC)C(C)(C)C
• Canonical SMILES: CCN1CCC[C@@H]1CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H28N6/c1-6-23-9-7-8-12(23)10-18-14-13-11-19-22(5)15(13)21-16(20-14)17(2,3)4/h11-12H,6-10H2,1-5H3,(H,18,20,21)/t12-/m1/s1
• InChIKey: QURKFAJBQYRERQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-N-{[(2R)-1-ethyl-2-pyrrolidinyl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.415424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2203462
• LogD (pH = 7.4): 1.4015172
• Log P: 3.0916162
• Molar Refractivity: 106.719 cm^3
• Polarizability: 36.06676 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.49
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5