1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 857181
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c12c(C(=O)N3CC4(Oc5c(C(=O)C4)cccc5)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H20N4O3/c1-13-9-14(2)25-19(23-13)16(11-22-25)20(27)24-8-7-21(12-24)10-17(26)15-5-3-4-6-18(15)28-21/h3-6,9,11H,7-8,10,12H2,1-2H3
• InChIKey: LXABVENBFHWPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5274
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2939013
• LogD (pH = 7.4): 1.2939056
• Log P: 1.293906
• Molar Refractivity: 113.9381 cm^3
• Polarizability: 38.701218 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -2.4
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 1