N-[2-(1,3-benzoxazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 746214
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c12c(c(nc(n1)C)NCCc1nc3c(o1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCCc2nc3c(o2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H16N6O/c1-10-19-15(11-9-18-22(2)16(11)20-10)17-8-7-14-21-12-5-3-4-6-13(12)23-14/h3-6,9H,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: UBFMUBXEIOPLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(1,3-benzoxazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.077162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0948722
• LogD (pH = 7.4): 2.0951898
• Log P: 2.0951939
• Molar Refractivity: 98.3418 cm^3
• Polarizability: 33.546566 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -4.98
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4