{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 841088
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)c(ccc2)C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C19H27N5O3S/c1-5-28(25,26)19-20-11-15(24(19)9-10-27-4)12-23(3)13-17-21-16-8-6-7-14(2)18(16)22-17/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,21,22)
• InChIKey: MMCIDGNLJLTFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.864899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1562729
• LogD (pH = 7.4): 1.5161701
• Log P: 1.5237491
• Molar Refractivity: 109.407 cm^3
• Polarizability: 43.83853 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.58
• LOG S: -2.25
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7