N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 865257
• Molecular Formular: C17H15ClN6O
• Molecular Mass: 354.7936
• Monoisotopic Mass: 354.09958681
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1cc(no1)c1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1c1noc(c1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C17H15ClN6O/c1-10-15-16(20-9-21-17(15)24(2)22-10)19-8-11-7-14(23-25-11)12-5-3-4-6-13(12)18/h3-7,9H,8H2,1-2H3,(H,19,20,21)
• InChIKey: SZDUEONCLRVCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.031206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8706212
• LogD (pH = 7.4): 2.6756852
• Log P: 2.7086813
• Molar Refractivity: 108.5059 cm^3
• Polarizability: 37.101524 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: 2.18
• LOG S: -3.65
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4