4-fluoro-N-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide

• ChemBase ID: 693068
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c12c(c(nc(n1)CCC)NCCNC(=O)c1ccc(cc1)F)cnn2C
• Canonical SMILES: CCCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21FN6O/c1-3-4-15-23-16(14-11-22-25(2)17(14)24-15)20-9-10-21-18(26)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,26)(H,20,23,24)
• InChIKey: OXQCBJPIQBQUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide
• Synonyms: 4-fluoro-N-{2-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5536077
• LogD (pH = 7.4): 2.5537996
• Log P: 2.553802
• Molar Refractivity: 110.5461 cm^3
• Polarizability: 36.335342 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.14
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7