(3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 448896
• Molecular Formular: C16H20N2S
• Molecular Mass: 272.4084
• Monoisotopic Mass: 272.13471965
• SMILES: c1(cscc1)CN(Cc1cnccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C16H20N2S/c1-14(2)5-8-18(12-16-6-9-19-13-16)11-15-4-3-7-17-10-15/h3-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: OQKCCKPCXXWUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.504546
• LogD (pH = 7.4): 3.1688616
• Log P: 3.5631313
• Molar Refractivity: 83.2804 cm^3
• Polarizability: 31.86337 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.6
• LOG S: -1.95
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6