[(2S,4R)-4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 838523
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C[C@H](N(C1)C)CO)C(C)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H26N6O/c1-16(2,3)15-19-13(12-7-17-22(5)14(12)20-15)18-10-6-11(9-23)21(4)8-10/h7,10-11,23H,6,8-9H2,1-5H3,(H,18,19,20)/t10-,11+/m1/s1
• InChIKey: RRWMPAUSVUVXLY-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-methyl-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.144832
• LogD (pH = 7.4): 0.6456646
• Log P: 1.6350539
• Molar Refractivity: 103.2883 cm^3
• Polarizability: 34.846344 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -1.58
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4