[2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 497702
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: c1(ncc(cn1)CNCCc1nc[nH]c1)c1cc2c(cc1)cccc2
• Canonical SMILES: N(Cc1cnc(nc1)c1ccc2c(c1)cccc2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H19N5/c1-2-4-17-9-18(6-5-16(17)3-1)20-23-11-15(12-24-20)10-21-8-7-19-13-22-14-25-19/h1-6,9,11-14,21H,7-8,10H2,(H,22,25)
• InChIKey: KKNKHCUQSGOWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-(1H-imidazol-4-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8877638
• LogD (pH = 7.4): 1.2638612
• Log P: 2.8128998
• Molar Refractivity: 109.5762 cm^3
• Polarizability: 39.790936 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -2.32
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6