N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 709295
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O2S/c21-14(17-7-4-11-8-16-10-20-11)13-3-2-12(22-13)9-23-15-18-5-1-6-19-15/h1-3,5-6,8,10H,4,7,9H2,(H,16,20)(H,17,21)
• InChIKey: SDOBNVUXTBPBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.011410894
• LogD (pH = 7.4): 0.7485507
• Log P: 0.8005782
• Molar Refractivity: 88.2311 cm^3
• Polarizability: 32.894527 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.95
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7