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

• ChemBase ID: 728194
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n12c(N3CC4(Oc5c(C(=O)C4)cccc5)CC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1cc(N2CCC3(C2)CC(=O)c2c(O3)cccc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H18N4O2/c1-13-10-18(23-17(21-13)6-8-20-23)22-9-7-19(12-22)11-15(24)14-4-2-3-5-16(14)25-19/h2-6,8,10H,7,9,11-12H2,1H3
• InChIKey: OOJLZNIWMXMKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(5-methylpyrazolo[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): 1.993639
• LogD (pH = 7.4): 1.9936862
• Log P: 1.9936872
• Molar Refractivity: 103.5985 cm^3
• Polarizability: 35.208496 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.88
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 1