N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 583276
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(C(=O)N(Cc2cnccc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-21(11-13-4-2-7-18-10-13)16(22)15-6-5-14(23-15)12-24-17-19-8-3-9-20-17/h2-10H,11-12H2,1H3
• InChIKey: YIKJHKUTLLINFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5342246
• LogD (pH = 7.4): 1.6055567
• Log P: 1.6065671
• Molar Refractivity: 93.8389 cm^3
• Polarizability: 35.14615 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -1.06
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6