[(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase ID: 372791
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: C(#C)c1ccc(CN(C(Cc2nccc(c2)C)C)C)cc1
• Canonical SMILES: CC(N(Cc1ccc(cc1)C#C)C)Cc1nccc(c1)C
• InChI: InChI=1S/C19H22N2/c1-5-17-6-8-18(9-7-17)14-21(4)16(3)13-19-12-15(2)10-11-20-19/h1,6-12,16H,13-14H2,2-4H3
• InChIKey: XHLYEZZQZIIKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: [(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• Synonyms: (4-ethynylbenzyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47613838
• LogD (pH = 7.4): 1.9709742
• Log P: 3.8207595
• Molar Refractivity: 85.8659 cm^3
• Polarizability: 34.087826 Å^3
• Polar Surface Area: 16.13 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: 3.65
• LOG S: -2.04
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6