1'-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 389990
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n12c(N3CC4(Oc5c(C(=O)C4)cccc5)CC3)cc(nc1ccn2)CC
• Canonical SMILES: CCc1cc(N2CCC3(C2)CC(=O)c2c(O3)cccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H20N4O2/c1-2-14-11-19(24-18(22-14)7-9-21-24)23-10-8-20(13-23)12-16(25)15-5-3-4-6-17(15)26-20/h3-7,9,11H,2,8,10,12-13H2,1H3
• InChIKey: XPYUQUVFOPREBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550867
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6941767
• LogD (pH = 7.4): 2.694222
• Log P: 2.694223
• Molar Refractivity: 108.2254 cm^3
• Polarizability: 37.046604 Å^3
• Polar Surface Area: 59.73 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: 3.15
• LOG S: -4.43
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2