N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 417542
• Molecular Formular: C16H15F2N5
• Molecular Mass: 315.3206064
• Monoisotopic Mass: 315.12955195
• SMILES: C1(c2c(ccc(c2)F)F)(Nc2c3c(nc(n2)C)n(nc3)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)Nc1nc(C)nc2c1cnn2C)F
• InChI: InChI=1S/C16H15F2N5/c1-9-20-14(11-8-19-23(2)15(11)21-9)22-16(5-6-16)12-7-10(17)3-4-13(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,20,21,22)
• InChIKey: RSPPOEGTSAHLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.134876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7901232
• LogD (pH = 7.4): 2.790355
• Log P: 2.790358
• Molar Refractivity: 95.1839 cm^3
• Polarizability: 30.619389 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.53
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3