6-ethyl-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 866264
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c12c(c(nc(n1)CC)NC(COc1c(OC)cccc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(COc2ccccc2OC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N5O2/c1-5-16-21-17(13-10-19-23(3)18(13)22-16)20-12(2)11-25-15-9-7-6-8-14(15)24-4/h6-10,12H,5,11H2,1-4H3,(H,20,21,22)
• InChIKey: YZNXDCZKGCEACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[2-(2-methoxyphenoxy)-1-methylethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.298817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.849306
• LogD (pH = 7.4): 2.9895394
• Log P: 2.991659
• Molar Refractivity: 109.0988 cm^3
• Polarizability: 37.010952 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.02
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 7