2-(2,5-dioxoimidazolidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 621136
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccn1
• InChI: InChI=1S/C17H18N4O3S/c1-12-5-6-14(25-12)10-20(9-13-4-2-3-7-18-13)16(23)11-21-15(22)8-19-17(21)24/h2-7H,8-11H2,1H3,(H,19,24)
• InChIKey: KWWBFSKWRJNBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.767793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74566525
• LogD (pH = 7.4): 0.76309055
• Log P: 0.7633363
• Molar Refractivity: 92.1353 cm^3
• Polarizability: 35.302715 Å^3
• Polar Surface Area: 82.61 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: 0.23
• LOG S: -2.02
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6