(2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 704758
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1(c(CN(Cc2ccc(cc2)C)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O/c1-17-6-8-18(9-7-17)15-23(13-14-25-2)16-19-5-3-12-24(19)20-21-10-4-11-22-20/h3-12H,13-16H2,1-2H3
• InChIKey: OXMPDBKVCOGMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: (2-methoxyethyl)(4-methylbenzyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1142297
• LogD (pH = 7.4): 2.8883355
• Log P: 3.742357
• Molar Refractivity: 111.5382 cm^3
• Polarizability: 38.648495 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.28
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8