2-{2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 591018
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(n(CC(=O)N)ccn1)c1sc(cc1)CN1CCCC1
• Canonical SMILES: NC(=O)Cn1ccnc1c1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C14H18N4OS/c15-13(19)10-18-8-5-16-14(18)12-4-3-11(20-12)9-17-6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2,(H2,15,19)
• InChIKey: XYQPSHCGVCBEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[5-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3350375
• LogD (pH = 7.4): -0.63901275
• Log P: 1.0310445
• Molar Refractivity: 89.6756 cm^3
• Polarizability: 30.974632 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.25
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5