1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 647110
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Nc1nc(N2CCC(CC2)(Oc2ccccc2)C(=O)O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H18N6O3/c18-16-20-13-12(10-19-22-13)14(21-16)23-8-6-17(7-9-23,15(24)25)26-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,24,25)(H3,18,19,20,21,22)
• InChIKey: WDRGVNXFLOCMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4231694
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.68673795
• LogD (pH = 7.4): -1.8517382
• Log P: -0.53769386
• Molar Refractivity: 96.1871 cm^3
• Polarizability: 35.6184 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.07
• LOG S: -2.3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4