1,4-dimethyl-9-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 698937
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: n12c(nc(cc1N1CCC3(N(CCN(C3)C)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H32N6/c1-15(2)17-13-19(26-18(21-17)12-16(3)22-26)25-8-6-20(7-9-25)14-23(4)10-11-24(20)5/h12-13,15H,6-11,14H2,1-5H3
• InChIKey: KFIKHEXQOHHPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4974432
• LogD (pH = 7.4): 0.16713081
• Log P: 2.1542645
• Molar Refractivity: 117.2307 cm^3
• Polarizability: 40.741806 Å^3
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.55
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 2