(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase ID: 344303
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nc(N)nc2c1cn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H24N6O/c20-18-22-16-15(11-21-24-16)17(23-18)25-10-4-8-19(12-25,13-26)9-7-14-5-2-1-3-6-14/h1-3,5-6,11,26H,4,7-10,12-13H2,(H3,20,21,22,23,24)
• InChIKey: WMUOBAVCVXLMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• Synonyms: [1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6160593
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7206527
• LogD (pH = 7.4): 2.0522778
• Log P: 2.628131
• Molar Refractivity: 104.1619 cm^3
• Polarizability: 38.60447 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -3.48
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5