2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 687897
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c1(=O)n(CC(=O)NCCSc2ncccc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCSc1ccccn1
• InChI: InChI=1S/C13H14N4O2S/c18-11(10-17-8-3-6-16-13(17)19)14-7-9-20-12-4-1-2-5-15-12/h1-6,8H,7,9-10H2,(H,14,18)
• InChIKey: AKPHFPUUSYQKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-oxopyrimidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(2-oxopyrimidin-1(2H)-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015452897
• LogD (pH = 7.4): 0.018978901
• Log P: 0.019024068
• Molar Refractivity: 77.9867 cm^3
• Polarizability: 29.427568 Å^3
• Polar Surface Area: 74.66 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: -0.36
• LOG S: -2.32
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6