{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine

• ChemBase ID: 865938
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: n1c(c(nc(c1C)C)C)CNCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C20H21FN4O/c1-13-14(2)25-18(15(3)24-13)12-22-11-16-7-6-10-23-20(16)26-19-9-5-4-8-17(19)21/h4-10,22H,11-12H2,1-3H3
• InChIKey: ZHSXXKFUYGVKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC Traditional name: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• Synonyms: 1-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78867155
• LogD (pH = 7.4): 2.1640356
• Log P: 2.3160796
• Molar Refractivity: 97.4709 cm^3
• Polarizability: 37.712254 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -4.69
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6