3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 481839
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCSc1ccccn1
• InChI: InChI=1S/C13H16N4O3S/c18-10(5-4-9-12(19)17-13(20)16-9)14-7-8-21-11-3-1-2-6-15-11/h1-3,6,9H,4-5,7-8H2,(H,14,18)(H2,16,17,19,20)
• InChIKey: ZOQKOAKMWWJTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(2-pyridinylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634091
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.27443847
• LogD (pH = 7.4): -0.27337804
• Log P: -0.2708358
• Molar Refractivity: 78.257 cm^3
• Polarizability: 30.202353 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.91
• LOG S: -1.98
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7