dimethyl(2-{[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)amine

• ChemBase ID: 686400
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(cscc1)CN(Cc1nc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc(n1)C)Cc1cscc1)C
• InChI: InChI=1S/C16H23N3S/c1-14-5-4-6-16(17-14)12-19(9-8-18(2)3)11-15-7-10-20-13-15/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: QLQZTGZTGLYZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-[(6-methylpyridin-2-yl)methyl]-N'-(3-thienylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.91116107
• LogD (pH = 7.4): 0.7161903
• Log P: 2.4333718
• Molar Refractivity: 86.2506 cm^3
• Polarizability: 33.546017 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: 2.79
• LOG S: -1.39
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7