1-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 394500
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(scc(c1)CN(CCc1ncccc1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CCc1ccccn1
• InChI: InChI=1S/C15H18N2OS/c1-12(18)15-9-13(11-19-15)10-17(2)8-6-14-5-3-4-7-16-14/h3-5,7,9,11H,6,8,10H2,1-2H3
• InChIKey: QGLXTPFCZFTOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-(4-{[methyl(2-pyridin-2-ylethyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913771
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27873287
• LogD (pH = 7.4): 1.893982
• Log P: 2.2104568
• Molar Refractivity: 78.5263 cm^3
• Polarizability: 30.236233 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -0.29
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6