[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 398716
• Molecular Formular: C19H31N5O3S
• Molecular Mass: 409.54614
• Monoisotopic Mass: 409.21476088
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)CC)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C19H31N5O3S/c1-4-11-28(25,26)19-21-12-16(24(19)14-17-7-6-10-27-17)13-22(3)15-18-20-8-9-23(18)5-2/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3
• InChIKey: GAANWNVNMZJYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: [(1-ethylimidazol-2-yl)methyl](methyl){[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6297531
• LogD (pH = 7.4): 1.1569318
• Log P: 1.1741705
• Molar Refractivity: 109.7906 cm^3
• Polarizability: 43.00351 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.02
• LOG S: -0.24
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 7