N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 763595
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: c12c(c(nc(n1)C)NCCCc1c([nH]nc1C)C)cnn2C
• Canonical SMILES: Cc1nc(NCCCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7/c1-9-12(10(2)21-20-9)6-5-7-16-14-13-8-17-22(4)15(13)19-11(3)18-14/h8H,5-7H2,1-4H3,(H,20,21)(H,16,18,19)
• InChIKey: GGIGHYHSXLOGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6103374
• LogD (pH = 7.4): 1.6143563
• Log P: 1.6144077
• Molar Refractivity: 100.4349 cm^3
• Polarizability: 32.230488 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.0
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5