dimethyl({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)amine

• ChemBase ID: 511895
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: n1c(c2ccc(SC)cc2)ccc(c1)CN(C)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(cn1)CN(C)C
• InChI: InChI=1S/C15H18N2S/c1-17(2)11-12-4-9-15(16-10-12)13-5-7-14(18-3)8-6-13/h4-10H,11H2,1-3H3
• InChIKey: UXLBYQOFFUAEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{6-[4-(methylthio)phenyl]pyridin-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65755916
• LogD (pH = 7.4): 2.4304047
• Log P: 3.358263
• Molar Refractivity: 79.9669 cm^3
• Polarizability: 32.430435 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -2.54
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4