5-[3-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 682705
• Molecular Formular: C14H16N6OS2
• Molecular Mass: 348.44644
• Monoisotopic Mass: 348.08270116
• SMILES: s1c(nnc1CCCNCc1oc(Sc2ncccn2)cc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C14H16N6OS2/c15-13-20-19-11(22-13)3-1-6-16-9-10-4-5-12(21-10)23-14-17-7-2-8-18-14/h2,4-5,7-8,16H,1,3,6,9H2,(H2,15,20)
• InChIKey: WVPOHFKTVSFLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[3-({[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1545281
• LogD (pH = 7.4): 0.54563576
• Log P: 1.5788411
• Molar Refractivity: 93.1435 cm^3
• Polarizability: 34.58166 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -1.54
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 8