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

• ChemBase ID: 612269
• Molecular Formular: C17H13N5
• Molecular Mass: 287.31862
• Monoisotopic Mass: 287.11709544
• SMILES: n1c2c(c(nc1N)c1cc(c3ccccc3)ccc1)cn[nH]2
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C17H13N5/c18-17-20-15(14-10-19-22-16(14)21-17)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H3,18,19,20,21,22)
• InChIKey: PZRKFTDXGHEMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2703006
• LogD (pH = 7.4): 3.2649763
• Log P: 3.2704206
• Molar Refractivity: 87.2368 cm^3
• Polarizability: 35.36211 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -3.99
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2