5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide

• ChemBase ID: 626772
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: n12c(ncc1CNC(=O)c1sc(C3N(C(=O)CCC)CCC3)cc1)cccc2
• Canonical SMILES: CCCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H24N4O2S/c1-2-6-20(26)25-12-5-7-16(25)17-9-10-18(28-17)21(27)23-14-15-13-22-19-8-3-4-11-24(15)19/h3-4,8-11,13,16H,2,5-7,12,14H2,1H3,(H,23,27)
• InChIKey: FYBVYPDSAFTYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide
• Synonyms: 5-(1-butyryl-2-pyrrolidinyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6625395
• LogD (pH = 7.4): 2.2768822
• Log P: 2.302621
• Molar Refractivity: 110.3286 cm^3
• Polarizability: 41.450478 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.48
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6