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

• ChemBase ID: 456385
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c12nc(nc(c1cnn2C)NCc1n(ccn1)CCC)c1ccncc1
• Canonical SMILES: CCCn1ccnc1CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8/c1-3-9-26-10-8-20-15(26)12-21-17-14-11-22-25(2)18(14)24-16(23-17)13-4-6-19-7-5-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,21,23,24)
• InChIKey: RIOVTEONDOPGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(1-propylimidazol-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.393307
• LogD (pH = 7.4): 1.9368759
• Log P: 1.9540881
• Molar Refractivity: 122.7312 cm^3
• Polarizability: 38.15983 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.34
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6