N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 411020
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(C(=O)N(Cc2nccnc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C13H15N3O2S/c1-16(8-10-7-14-5-6-15-10)13(17)12-4-3-11(18-12)9-19-2/h3-7H,8-9H2,1-2H3
• InChIKey: OCBDFBXVDQVWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide
• Synonyms: N-methyl-5-[(methylthio)methyl]-N-(pyrazin-2-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33720466
• LogD (pH = 7.4): 0.3372075
• Log P: 0.33720756
• Molar Refractivity: 74.6243 cm^3
• Polarizability: 28.284256 Å^3
• Polar Surface Area: 59.23 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: 0.03
• LOG S: -2.56
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5