1-[2-(2-ethylphenoxy)ethyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 699469
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(N2CCN(CCC2)CCOc2c(CC)cccc2)ncccn1
• Canonical SMILES: CCc1ccccc1OCCN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N4O/c1-2-17-7-3-4-8-18(17)24-16-15-22-11-6-12-23(14-13-22)19-20-9-5-10-21-19/h3-5,7-10H,2,6,11-16H2,1H3
• InChIKey: MSSQBWCKIPFWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethylphenoxy)ethyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[2-(2-ethylphenoxy)ethyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[2-(2-ethylphenoxy)ethyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66865724
• LogD (pH = 7.4): 2.442395
• Log P: 3.3456843
• Molar Refractivity: 98.2068 cm^3
• Polarizability: 37.24885 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.49
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6