[(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 445739
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c1(ncc(cn1)CNCc1c(nccc1)OCC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCOc1ncccc1CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H22N4O/c1-2-28-23-21(8-5-11-25-23)16-24-13-17-14-26-22(27-15-17)20-10-9-18-6-3-4-7-19(18)12-20/h3-12,14-15,24H,2,13,16H2,1H3
• InChIKey: CYBSCMDEPSSJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(2-ethoxypyridin-3-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1983798
• LogD (pH = 7.4): 3.8352008
• Log P: 4.195106
• Molar Refractivity: 121.8126 cm^3
• Polarizability: 44.678368 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.74
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7