3-({[(4-fluoro-2-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase ID: 352300
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c1(c(CNCc2c(cc(cc2)F)OC)cccn1)N(C)C
• Canonical SMILES: COc1cc(F)ccc1CNCc1cccnc1N(C)C
• InChI: InChI=1S/C16H20FN3O/c1-20(2)16-13(5-4-8-19-16)11-18-10-12-6-7-14(17)9-15(12)21-3/h4-9,18H,10-11H2,1-3H3
• InChIKey: FEGDGWRVSJVZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-fluoro-2-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(4-fluoro-2-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• Synonyms: 3-{[(4-fluoro-2-methoxybenzyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48751092
• LogD (pH = 7.4): 2.2324252
• Log P: 2.7259274
• Molar Refractivity: 83.1834 cm^3
• Polarizability: 31.217342 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.2
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4