6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 677306
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(C(=O)Nc3cc4C(=O)OCc4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)C(=O)OC2)CC
• InChI: InChI=1S/C20H21N5O3/c1-3-24(4-2)10-13-8-21-18-17(9-22-25(18)11-13)19(26)23-15-6-5-14-12-28-20(27)16(14)7-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,26)
• InChIKey: XQPARKXZBCONBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.824621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8699675
• LogD (pH = 7.4): 0.8902734
• Log P: 1.9545743
• Molar Refractivity: 117.9269 cm^3
• Polarizability: 39.442627 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -3.18
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6