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

• ChemBase ID: 687911
• Molecular Formular: C17H19N9
• Molecular Mass: 349.39306
• Monoisotopic Mass: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnn1)CCC)c1ccncc1
• Canonical SMILES: CCCn1cnnc1CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H19N9/c1-3-8-26-11-20-24-14(26)10-19-16-13-9-21-25(2)17(13)23-15(22-16)12-4-6-18-7-5-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,22,23)
• InChIKey: DZYIUZKUIWKKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669909
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.84032905
• LogD (pH = 7.4): 0.8425168
• Log P: 0.8425448
• Molar Refractivity: 122.9474 cm^3
• Polarizability: 37.284473 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -2.71
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6