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

• ChemBase ID: 854787
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-16(2,3)15-18-13-12(8-17-20(13)4)14(19-15)21-7-6-11(9-21)10-22-5/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: ADYHXGFEACGPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(methoxymethyl)pyrrolidine
• Synonyms: 6-tert-butyl-4-[3-(methoxymethyl)-1-pyrrolidinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.918498
• LogD (pH = 7.4): 2.918564
• Log P: 2.918565
• Molar Refractivity: 99.5686 cm^3
• Polarizability: 33.39019 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -1.81
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4