1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 343013
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c12c(c(nc(n2)C)NCCC2COCC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCC2CCOC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H21N5O/c1-9-12-13(15-6-4-11-5-7-20-8-11)16-10(2)17-14(12)19(3)18-9/h11H,4-8H2,1-3H3,(H,15,16,17)
• InChIKey: GGVLOUGMIXBWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[2-(tetrahydro-3-furanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.472364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0725642
• LogD (pH = 7.4): 1.0728734
• Log P: 1.0728773
• Molar Refractivity: 90.9227 cm^3
• Polarizability: 29.633345 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.01
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4