(2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase ID: 574459
• Molecular Formular: C18H27N3S
• Molecular Mass: 317.49208
• Monoisotopic Mass: 317.19256888
• SMILES: s1c(ccc1C)CN(Cc1ncc(cc1)CC)CCN(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H27N3S/c1-5-16-7-8-17(19-12-16)13-21(11-10-20(3)4)14-18-9-6-15(2)22-18/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: LCYQWWJVSJAMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72145367
• LogD (pH = 7.4): 2.3159246
• Log P: 4.038292
• Molar Refractivity: 96.1417 cm^3
• Polarizability: 37.15535 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.82
• LOG S: -2.47
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 8