{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 557789
• Molecular Formular: C20H32N4O3S
• Molecular Mass: 408.55808
• Monoisotopic Mass: 408.2195119
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(C(c1ncccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H32N4O3S/c1-16(2)9-13-28(25,26)20-22-14-18(24(20)11-12-27-5)15-23(4)17(3)19-8-6-7-10-21-19/h6-8,10,14,16-17H,9,11-13,15H2,1-5H3
• InChIKey: HHKFQRYOWLWLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[1-(2-pyridinyl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.255955
• LogD (pH = 7.4): 2.3364468
• Log P: 2.3375769
• Molar Refractivity: 111.6167 cm^3
• Polarizability: 44.231728 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: 1.93
• LOG S: -1.46
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9