(3S)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 857478
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H19N5O/c1-8(2)11-15-12-10(6-14-17(12)3)13(16-11)18-5-4-9(19)7-18/h6,8-9,19H,4-5,7H2,1-3H3/t9-/m0/s1
• InChIKey: IJALGMXAOQXYMW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: (3S)-1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6292633
• LogD (pH = 7.4): 1.6293522
• Log P: 1.6293533
• Molar Refractivity: 85.3328 cm^3
• Polarizability: 27.802057 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -1.61
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2