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

• ChemBase ID: 447276
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: s1c(C(=O)NCCNc2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C16H19N3O2S/c20-16(19-9-8-18-12-3-1-7-17-11-12)15-6-5-14(22-15)13-4-2-10-21-13/h1,3,5-7,11,13,18H,2,4,8-10H2,(H,19,20)
• InChIKey: IUSQCDTYJCEMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2145908
• LogD (pH = 7.4): 1.4856691
• Log P: 1.4910508
• Molar Refractivity: 87.6113 cm^3
• Polarizability: 32.703987 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.08
• LOG S: -2.89
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6