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

• ChemBase ID: 689385
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c12c(nc(nc1N1CCC(NC(=O)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H26N6O/c1-11(24)19-12-6-8-23(9-7-12)15-13-10-18-22(5)14(13)20-16(21-15)17(2,3)4/h10,12H,6-9H2,1-5H3,(H,19,24)
• InChIKey: KCIVMVKDFHFNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0100138
• LogD (pH = 7.4): 2.0619216
• Log P: 2.0626254
• Molar Refractivity: 105.8005 cm^3
• Polarizability: 35.75394 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.68
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3