3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine

• ChemBase ID: 450754
• Molecular Formular: C17H21F2N3
• Molecular Mass: 305.3655464
• Monoisotopic Mass: 305.17035413
• SMILES: c1(c(CNCc2c(c(F)ccc2)F)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cccc(c1F)F)CC
• InChI: InChI=1S/C17H21F2N3/c1-3-22(4-2)17-14(8-6-10-21-17)12-20-11-13-7-5-9-15(18)16(13)19/h5-10,20H,3-4,11-12H2,1-2H3
• InChIKey: GBKGERMTMIQVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• Synonyms: 3-{[(2,3-difluorobenzyl)amino]methyl}-N,N-diethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6598798
• LogD (pH = 7.4): 3.3529267
• Log P: 3.7399166
• Molar Refractivity: 86.4338 cm^3
• Polarizability: 32.04217 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -4.12
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4