dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine

• ChemBase ID: 548793
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: c1(cscc1)CN(Cc1cnccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C15H21N3S/c1-17(2)7-8-18(12-15-5-9-19-13-15)11-14-4-3-6-16-10-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: QXVMUAMIRPMOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine
• Synonyms: N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-(3-thienylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0796412
• LogD (pH = 7.4): 0.48469338
• Log P: 2.2205298
• Molar Refractivity: 82.1813 cm^3
• Polarizability: 31.778448 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: 2.3
• LOG S: -0.86
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7