N-butyl-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide

• ChemBase ID: 709571
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c12c(nc(nc1N(CC(=O)NCCCC)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-7-8-9-18-13(24)11-22(5)14-12-10-19-23(6)15(12)21-16(20-14)17(2,3)4/h10H,7-9,11H2,1-6H3,(H,18,24)
• InChIKey: SSGQPSRAUFPPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• IUPAC Traditional name: N-butyl-2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• Synonyms: N~1~-butyl-N~2~-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.135409
• LogD (pH = 7.4): 3.1814384
• Log P: 3.182058
• Molar Refractivity: 107.652 cm^3
• Polarizability: 36.478706 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7