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

• ChemBase ID: 750378
• Molecular Formular: C13H18N4S2
• Molecular Mass: 294.43882
• Monoisotopic Mass: 294.0972886
• SMILES: c1(nccs1)C(N(Cc1cnc(nc1)SCC)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C13H18N4S2/c1-4-18-13-15-7-11(8-16-13)9-17(3)10(2)12-14-5-6-19-12/h5-8,10H,4,9H2,1-3H3
• InChIKey: OVZNRMNEKLLXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8414114
• LogD (pH = 7.4): 2.5527503
• Log P: 2.576362
• Molar Refractivity: 82.4096 cm^3
• Polarizability: 31.55745 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.77
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6