2-methyl-8-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 534345
• Molecular Formular: C20H31N5
• Molecular Mass: 341.49364
• Monoisotopic Mass: 341.25794602
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)17-12-19(25-18(21-17)11-16(3)22-25)24-10-6-8-20(14-24)7-5-9-23(4)13-20/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: WQROTPXNXSGSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13299778
• LogD (pH = 7.4): 1.7125396
• Log P: 3.3489208
• Molar Refractivity: 113.2225 cm^3
• Polarizability: 39.21598 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: 3.58
• LOG S: -3.74
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2