1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 659968
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(scc(c1)CN(Cc1nc(cc(c1)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(C)cc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2OS/c1-11-5-12(2)17-15(6-11)9-18(4)8-14-7-16(13(3)19)20-10-14/h5-7,10H,8-9H2,1-4H3
• InChIKey: SAFKKDUXTCKLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-(4-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9800398
• LogD (pH = 7.4): 2.6007347
• Log P: 2.6182356
• Molar Refractivity: 83.4596 cm^3
• Polarizability: 31.997437 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -0.97
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5