2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 610485
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCCn1cncc1
• InChI: InChI=1S/C13H18N4OS/c1-10-12(19-11(2)16-10)8-13(18)15-4-3-6-17-7-5-14-9-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,18)
• InChIKey: LYZRTFMYBVAKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(imidazol-1-yl)propyl]acetamide
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.275607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49443528
• LogD (pH = 7.4): -0.028407766
• Log P: 0.04028131
• Molar Refractivity: 74.9151 cm^3
• Polarizability: 28.477945 Å^3
• Polar Surface Area: 59.81 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: -0.02
• LOG S: -2.52
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6