{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase ID: 560297
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C23H30N4O3S/c1-4-19-10-11-21(24-14-19)17-26(2)18-22-15-25-23(31(28,29)13-12-30-3)27(22)16-20-8-6-5-7-9-20/h5-11,14-15H,4,12-13,16-18H2,1-3H3
• InChIKey: QOEJCPMOWIAMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC Traditional name: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• Synonyms: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[(5-ethyl-2-pyridinyl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.752236
• LogD (pH = 7.4): 2.8391244
• Log P: 2.8403578
• Molar Refractivity: 122.5418 cm^3
• Polarizability: 48.21729 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.8
• LOG S: -2.14
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9