N-(6-ethylpyridin-2-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 411470
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(c2sc(C(=O)Nc3nc(ccc3)CC)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccc(n1)CC
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-6-4-8-17(20-13)21-19(24)16-10-9-15(26-16)14-7-5-11-22(14)18(23)12-25-2/h4,6,8-10,14H,3,5,7,11-12H2,1-2H3,(H,20,21,24)
• InChIKey: VMESWIRQPSIZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-ethylpyridin-2-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(6-ethylpyridin-2-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(6-ethyl-2-pyridinyl)-5-[1-(methoxyacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.177133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7765508
• LogD (pH = 7.4): 2.7787778
• Log P: 2.7788765
• Molar Refractivity: 102.119 cm^3
• Polarizability: 38.41725 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6