methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 442143
• Molecular Formular: C15H16N4OS2
• Molecular Mass: 332.44374
• Monoisotopic Mass: 332.07655315
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C15H16N4OS2/c1-11(14-16-8-9-21-14)19(2)10-12-4-5-13(20-12)22-15-17-6-3-7-18-15/h3-9,11H,10H2,1-2H3
• InChIKey: AZDLTFTVYLZQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• Synonyms: N-methyl-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-1-(1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0988894
• LogD (pH = 7.4): 2.9936266
• Log P: 3.033402
• Molar Refractivity: 89.1812 cm^3
• Polarizability: 34.347977 Å^3
• Polar Surface Area: 55.05 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: 2.1
• LOG S: -2.41
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6