2-{[(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 865863
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)OCc1ccccn1)C(C)(C)C
• InChI: InChI=1S/C21H28N6O/c1-21(2,3)20-24-18-17(12-23-26(18)4)19(25-20)27-11-7-9-16(13-27)28-14-15-8-5-6-10-22-15/h5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3
• InChIKey: UDRLGDOSAWYMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 6-tert-butyl-1-methyl-4-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.910624
• LogD (pH = 7.4): 3.9187698
• Log P: 3.9188747
• Molar Refractivity: 121.1631 cm^3
• Polarizability: 42.08091 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -1.69
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5