2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 421425
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H19N5O2S/c18-15(23)10-22-7-4-19-16(22)11-1-5-21(6-2-11)17(24)13-9-14-12(20-13)3-8-25-14/h3-4,7-9,11,20H,1-2,5-6,10H2,(H2,18,23)
• InChIKey: JFXCZTDEGLRGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-{2-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.813663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29804972
• LogD (pH = 7.4): 0.317976
• Log P: 0.34556305
• Molar Refractivity: 94.7789 cm^3
• Polarizability: 36.81775 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.25
• LOG S: -2.9
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4