N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 513077
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c12nc(nc(c1cnn2C)NCc1c(onc1C)C)c1ccncc1
• Canonical SMILES: Cc1onc(c1CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H17N7O/c1-10-13(11(2)25-23-10)8-19-16-14-9-20-24(3)17(14)22-15(21-16)12-4-6-18-7-5-12/h4-7,9H,8H2,1-3H3,(H,19,21,22)
• InChIKey: MFVYHMDFFPAKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.281244
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6833658
• LogD (pH = 7.4): 1.6854815
• Log P: 1.6855086
• Molar Refractivity: 117.4633 cm^3
• Polarizability: 35.414013 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -3.07
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4