5-(piperidin-4-yl)-3-[2-(propan-2-ylsulfanyl)ethyl]-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 450032
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: C1(C(=O)N(C(=O)N1)CCSC(C)C)(c1ncccc1)C1CCNCC1
• Canonical SMILES: CC(SCCN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)25-12-11-22-16(23)18(21-17(22)24,14-6-9-19-10-7-14)15-5-3-4-8-20-15/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3,(H,21,24)
• InChIKey: QIBIMKUSXKDOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-4-yl)-3-[2-(propan-2-ylsulfanyl)ethyl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(isopropylsulfanyl)ethyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 3-[2-(isopropylthio)ethyl]-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8107848
• LogD (pH = 7.4): -1.1333677
• Log P: 1.011054
• Molar Refractivity: 99.1026 cm^3
• Polarizability: 38.922146 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.67
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6