{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 541692
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 417.18346075
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)c(ccc2)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C20H27N5O3S/c1-14-6-4-8-17-19(14)23-18(22-17)13-24(2)11-15-10-21-20(29(3,26)27)25(15)12-16-7-5-9-28-16/h4,6,8,10,16H,5,7,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: LMIRNIPVYSSWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(7-methyl-1H-benzimidazol-2-yl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.864899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1128081
• LogD (pH = 7.4): 1.4727365
• Log P: 1.4803165
• Molar Refractivity: 111.9526 cm^3
• Polarizability: 44.95272 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.51
• LOG S: -2.27
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6