N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 717239
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NCc1cn(nc1)Cc1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2cnn(c2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-17-23-18(16-11-21-25(2)19(16)24-17)20-9-15-10-22-26(13-15)12-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,20,23,24)
• InChIKey: KQXBFMBCCXBUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.583443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8289587
• LogD (pH = 7.4): 2.970865
• Log P: 2.9730139
• Molar Refractivity: 125.7932 cm^3
• Polarizability: 38.288383 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.38
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6