5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 588121
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)C1CCCC1)n(nc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H20N8O2/c1-17-16(25)14-20-11(26-23-14)8-18-13-10-7-19-24(2)15(10)22-12(21-13)9-5-3-4-6-9/h7,9H,3-6,8H2,1-2H3,(H,17,25)(H,18,21,22)
• InChIKey: KEDCQTYEEXCEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635042
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5144656
• LogD (pH = 7.4): 1.5145619
• Log P: 1.5145655
• Molar Refractivity: 107.8306 cm^3
• Polarizability: 34.829792 Å^3
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.49
• LOG S: -2.22
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 5