5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide

• ChemBase ID: 757253
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c12n(ncc1CNC(=O)c1sc(cc1)C1OCCC1)cccn2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N4O2S/c21-16(14-5-4-13(23-14)12-3-1-8-22-12)18-9-11-10-19-20-7-2-6-17-15(11)20/h2,4-7,10,12H,1,3,8-9H2,(H,18,21)
• InChIKey: VVZXQOUCPQCXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8384055
• LogD (pH = 7.4): 1.8384237
• Log P: 1.8384242
• Molar Refractivity: 97.8136 cm^3
• Polarizability: 32.704353 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4