N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 723069
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H21N5O2S/c1-2-16-19-10-12-23(16)11-4-9-20-17(24)15-6-5-14(25-15)13-26-18-21-7-3-8-22-18/h3,5-8,10,12H,2,4,9,11,13H2,1H3,(H,20,24)
• InChIKey: WOIVKELLLNTXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67203635
• LogD (pH = 7.4): 1.4685516
• Log P: 1.6665777
• Molar Refractivity: 102.36 cm^3
• Polarizability: 38.32104 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.11
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9