1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol

• ChemBase ID: 504583
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(O)(CCC1)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)(C)O)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-15(2,3)14-18-12-11(9-17-20(12)5)13(19-14)21-8-6-7-16(4,22)10-21/h9,22H,6-8,10H2,1-5H3
• InChIKey: WUDHIJMPWSZLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol
• IUPAC Traditional name: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol
• Synonyms: 1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8496878
• LogD (pH = 7.4): 2.849751
• Log P: 2.849752
• Molar Refractivity: 99.1166 cm^3
• Polarizability: 33.318012 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.86
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2