2-ethyl-8-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 859867
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: n12c(N3CC4(CN(CCC4)CC)CCC3)cc(nc1ccn2)C
• Canonical SMILES: CCN1CCCC2(C1)CCCN(C2)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H27N5/c1-3-21-10-4-7-18(13-21)8-5-11-22(14-18)17-12-15(2)20-16-6-9-19-23(16)17/h6,9,12H,3-5,7-8,10-11,13-14H2,1-2H3
• InChIKey: FEXBTQNEWSJXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-8-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-8-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9905906
• LogD (pH = 7.4): 0.44522098
• Log P: 2.3308365
• Molar Refractivity: 104.1782 cm^3
• Polarizability: 35.611443 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.85
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2