5-(oxolan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}thiophene-2-carboxamide

• ChemBase ID: 653439
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: s1c(C(=O)NCCCNc2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCNc1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c21-17(16-7-6-15(23-16)14-5-2-11-22-14)20-10-3-9-19-13-4-1-8-18-12-13/h1,4,6-8,12,14,19H,2-3,5,9-11H2,(H,20,21)
• InChIKey: JNTBVVSLZQDQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-[3-(pyridin-3-ylamino)propyl]thiophene-2-carboxamide
• Synonyms: N-[3-(3-pyridinylamino)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.241812
• LogD (pH = 7.4): 1.5446215
• Log P: 1.5510106
• Molar Refractivity: 92.4767 cm^3
• Polarizability: 34.539288 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -1.97
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7