N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide

• ChemBase ID: 408564
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(Sc2ncccn2)oc(cc1)CNC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H23N5O2S/c1-2-18-17(23)22-10-6-13(7-11-22)21-12-14-4-5-15(24-14)25-16-19-8-3-9-20-16/h3-5,8-9,13,21H,2,6-7,10-12H2,1H3,(H,18,23)
• InChIKey: XHAZUBMAKOMBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-({[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6237233
• LogD (pH = 7.4): 0.07119483
• Log P: 1.1257963
• Molar Refractivity: 98.2889 cm^3
• Polarizability: 37.80847 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.79
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 6