2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 478748
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C(=O)(C(N(CCN(C)C)C)c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)C(N(CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C14H22N2O2S/c1-15(2)9-10-16(3)13(14(17)18)11-5-7-12(19-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)
• InChIKey: CNDAUTLVYYQQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: {[2-(dimethylamino)ethyl](methyl)amino}[4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [[2-(dimethylamino)ethyl](methyl)amino][4-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6256143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74696195
• LogD (pH = 7.4): -0.48533428
• Log P: -0.4906784
• Molar Refractivity: 81.2086 cm^3
• Polarizability: 31.659863 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7