dimethyl({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine

• ChemBase ID: 536582
• Molecular Formular: C16H19N3S2
• Molecular Mass: 317.47216
• Monoisotopic Mass: 317.10203962
• SMILES: c1(n(CC(c2sccc2)N(C)C)ccn1)c1c(ccs1)C
• Canonical SMILES: CN(C(c1cccs1)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C16H19N3S2/c1-12-6-10-21-15(12)16-17-7-8-19(16)11-13(18(2)3)14-5-4-9-20-14/h4-10,13H,11H2,1-3H3
• InChIKey: LGGQWZOVJZHENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine
• IUPAC Traditional name: dimethyl({2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine
• Synonyms: N,N-dimethyl-2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8392271
• LogD (pH = 7.4): 2.7481723
• Log P: 4.1095576
• Molar Refractivity: 100.134 cm^3
• Polarizability: 34.883667 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -3.41
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5