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

• ChemBase ID: 377862
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(N3C[C@H](CC3)O)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H21N5O/c1-22-17-15(11-19-22)18(23-10-9-14(24)12-23)21-16(20-17)8-7-13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3/t14-/m0/s1
• InChIKey: ZOWLQBDGQYCPEA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: (3S)-1-[1-methyl-6-(2-phenylethyl)-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): 2.5668488
• LogD (pH = 7.4): 2.6686125
• Log P: 2.6700785
• Molar Refractivity: 105.4543 cm^3
• Polarizability: 35.46762 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.88
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4