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

• ChemBase ID: 503606
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c12c(n(nc2C)C)ncnc1N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H20N6O/c1-8-11-12(14-7-15-13(11)19(3)17-8)16-9-4-10(6-20)18(2)5-9/h7,9-10,20H,4-6H2,1-3H3,(H,14,15,16)/t9-,10+/m1/s1
• InChIKey: BDIKWGYQRAZFJT-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5179954
• LogD (pH = 7.4): -1.5871422
• Log P: -0.60094726
• Molar Refractivity: 89.553 cm^3
• Polarizability: 29.33062 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -0.57
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3