dimethyl(2-{[(5-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amino}ethyl)amine

• ChemBase ID: 681935
• Molecular Formular: C14H21N3S2
• Molecular Mass: 295.46664
• Monoisotopic Mass: 295.11768969
• SMILES: s1c(ccc1C)CN(Cc1nccs1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nccs1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C14H21N3S2/c1-12-4-5-13(19-12)10-17(8-7-16(2)3)11-14-15-6-9-18-14/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: SQUJFKVYGWZNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-(1,3-thiazol-2-ylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31063652
• LogD (pH = 7.4): 1.2324977
• Log P: 2.9484615
• Molar Refractivity: 83.714 cm^3
• Polarizability: 32.20787 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -2.6
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7