2-[4-(ethylsulfanyl)phenyl]-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

• ChemBase ID: 645670
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N(C(C(=O)O)c1ccc(SCC)cc1)(Cc1c(cncc1)C)C
• Canonical SMILES: CCSc1ccc(cc1)C(N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N2O2S/c1-4-23-16-7-5-14(6-8-16)17(18(21)22)20(3)12-15-9-10-19-11-13(15)2/h5-11,17H,4,12H2,1-3H3,(H,21,22)
• InChIKey: OVYTZPVMIWQHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethylsulfanyl)phenyl]-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid
• IUPAC Traditional name: [4-(ethylsulfanyl)phenyl]({methyl[(3-methylpyridin-4-yl)methyl]amino})acetic acid
• Synonyms: [4-(ethylthio)phenyl]{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2984742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7234729
• LogD (pH = 7.4): 0.76491797
• Log P: 0.7723219
• Molar Refractivity: 95.4842 cm^3
• Polarizability: 36.9093 Å^3
• Polar Surface Area: 53.43 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: 3.94
• LOG S: -5.74
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7