2-(ethylsulfanyl)-5-{1-[1-(furan-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 475316
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1(c(c2cnc(nc2)SCC)ncc1)C(c1occc1)C
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1C(c1ccco1)C
• InChI: InChI=1S/C15H16N4OS/c1-3-21-15-17-9-12(10-18-15)14-16-6-7-19(14)11(2)13-5-4-8-20-13/h4-11H,3H2,1-2H3
• InChIKey: GQDIDMXNQJMPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-5-{1-[1-(furan-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-(ethylsulfanyl)-5-{1-[1-(furan-2-yl)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-(ethylthio)-5-{1-[1-(2-furyl)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5971684
• LogD (pH = 7.4): 2.9336874
• Log P: 2.9410398
• Molar Refractivity: 94.6004 cm^3
• Polarizability: 32.44684 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.65
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5