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

• ChemBase ID: 716059
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-13(26)20-10-14-6-5-9-25(12-14)19-16-11-21-24(2)18(16)22-17(23-19)15-7-3-4-8-15/h11,14-15H,3-10,12H2,1-2H3,(H,20,26)
• InChIKey: NEAHGNMVNXGDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3162768
• LogD (pH = 7.4): 2.3163564
• Log P: 2.3163574
• Molar Refractivity: 113.4185 cm^3
• Polarizability: 38.707508 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.39
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4