1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine

• ChemBase ID: 780139
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H23N5O/c1-4-8-21-12-6-5-7-20(9-12)15-13-11(2)18-19(3)14(13)16-10-17-15/h10,12H,4-9H2,1-3H3
• InChIKey: OZVYRKCWLMNBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• Synonyms: 1,3-dimethyl-4-(3-propoxy-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2328436
• LogD (pH = 7.4): 1.9689926
• Log P: 1.9957263
• Molar Refractivity: 94.7669 cm^3
• Polarizability: 31.54997 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: 1.35
• LOG S: -2.46
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4