6-[(diethylamino)methyl]-N-(1,2-oxazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 743435
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1oncc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccno1)CC
• InChI: InChI=1S/C16H20N6O2/c1-3-21(4-2)10-12-7-17-15-14(9-19-22(15)11-12)16(23)18-8-13-5-6-20-24-13/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,18,23)
• InChIKey: NCTKZIDQHMBUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(1,2-oxazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(1,2-oxazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(isoxazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4334126
• LogD (pH = 7.4): -0.6730084
• Log P: 0.3913213
• Molar Refractivity: 101.7207 cm^3
• Polarizability: 33.41974 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -2.34
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 7