2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 583042
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(n(ccn1)CC)CN(C(c1cscc1)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(C(c1cscc1)C(=O)O)C
• InChI: InChI=1S/C13H17N3O2S/c1-3-16-6-5-14-11(16)8-15(2)12(13(17)18)10-4-7-19-9-10/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)
• InChIKey: ZEFYXMDTUCAGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: {[(1-ethylimidazol-2-yl)methyl](methyl)amino}(thiophen-3-yl)acetic acid
• Synonyms: [[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino](3-thienyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0628397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3011845
• LogD (pH = 7.4): -0.82727385
• Log P: 0.32751286
• Molar Refractivity: 74.0761 cm^3
• Polarizability: 28.422405 Å^3
• Polar Surface Area: 58.36 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: 2.54
• LOG S: -5.48
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6