N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 638271
• Molecular Formular: C16H17F2N5O
• Molecular Mass: 333.3358864
• Monoisotopic Mass: 333.14011663
• SMILES: c12c(c(nc(n1)COC)NC(c1cc(cc(c1)F)F)C)cnn2C
• Canonical SMILES: COCc1nc(NC(c2cc(F)cc(c2)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17F2N5O/c1-9(10-4-11(17)6-12(18)5-10)20-15-13-7-19-23(2)16(13)22-14(21-15)8-24-3/h4-7,9H,8H2,1-3H3,(H,20,21,22)
• InChIKey: IGPOWHZXDJWERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.710571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7293339
• LogD (pH = 7.4): 2.7303295
• Log P: 2.7303421
• Molar Refractivity: 98.9553 cm^3
• Polarizability: 32.14101 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.48
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5