1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine

• ChemBase ID: 842040
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c12c(N3CC(CCC3)CCCOC)nc(nc1n(nc2)C)CC
• Canonical SMILES: COCCCC1CCCN(C1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C17H27N5O/c1-4-15-19-16-14(11-18-21(16)2)17(20-15)22-9-5-7-13(12-22)8-6-10-23-3/h11,13H,4-10,12H2,1-3H3
• InChIKey: WRQFHBDMPAQMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.899021
• LogD (pH = 7.4): 3.0058403
• Log P: 3.0073893
• Molar Refractivity: 104.3949 cm^3
• Polarizability: 35.23121 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.55
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6