1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine

• ChemBase ID: 575086
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c12c(N3CC(OCCC)CCC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H25N5O/c1-4-9-22-12-7-6-8-21(11-12)16-13-10-17-20(3)15(13)18-14(5-2)19-16/h10,12H,4-9,11H2,1-3H3
• InChIKey: KUHFYDMJHLMXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• Synonyms: 6-ethyl-1-methyl-4-(3-propoxy-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8806243
• LogD (pH = 7.4): 2.9826372
• Log P: 2.9841077
• Molar Refractivity: 99.4267 cm^3
• Polarizability: 33.390686 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.25
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5