4-(2-phenylmorpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 659870
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(OCC1)c1ccccc1
• Canonical SMILES: Nc1nc(N2CCOC(C2)c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H16N6O/c16-15-18-13-11(8-17-20-13)14(19-15)21-6-7-22-12(9-21)10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H3,16,17,18,19,20)
• InChIKey: QYWHTBVYMZDIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylmorpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(2-phenylmorpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(2-phenyl-4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.587241
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.981379
• LogD (pH = 7.4): 1.2992678
• Log P: 1.8583605
• Molar Refractivity: 85.4358 cm^3
• Polarizability: 31.386911 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.16
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2