4-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 689171
• Molecular Formular: C17H13N5O
• Molecular Mass: 303.31802
• Monoisotopic Mass: 303.11201006
• SMILES: n1c2c(c(nc1N)c1ccc(Oc3ccccc3)cc1)cn[nH]2
• Canonical SMILES: Nc1nc(c2ccc(cc2)Oc2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H13N5O/c18-17-20-15(14-10-19-22-16(14)21-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
• InChIKey: UJLCMPDLQFLANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.123353
• LogD (pH = 7.4): 3.1180434
• Log P: 3.1234822
• Molar Refractivity: 88.3414 cm^3
• Polarizability: 34.631477 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.81
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3