{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 583871
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1C)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C21H30N4O2S/c1-5-7-12-25-17(13-22-21(25)28(26,27)6-2)14-24(4)15-20-16(3)18-10-8-9-11-19(18)23-20/h8-11,13,23H,5-7,12,14-15H2,1-4H3
• InChIKey: QCNKDZCWCHEKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1398463
• LogD (pH = 7.4): 3.5453243
• Log P: 3.553962
• Molar Refractivity: 114.9636 cm^3
• Polarizability: 45.877716 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -3.42
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 6