N,1,3,6-tetramethyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 553815
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c12c(c(nc(n2)C)N(CCCCN2CCOCC2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(CCCCN2CCOCC2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H28N6O/c1-13-15-16(18-14(2)19-17(15)22(4)20-13)21(3)7-5-6-8-23-9-11-24-12-10-23/h5-12H2,1-4H3
• InChIKey: SHFUZUSRLFWRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3,6-tetramethyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,3,6-tetramethyl-N-[4-(morpholin-4-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,3,6-tetramethyl-N-[4-(4-morpholinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.44845846
• LogD (pH = 7.4): 1.2780964
• Log P: 1.6330296
• Molar Refractivity: 108.4676 cm^3
• Polarizability: 36.679554 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -1.02
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6