{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase ID: 774547
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: c1(n(c(cn1)CN(CC1N(Cc2c(C1)cccc2)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H34N4O2S/c1-5-7-12-26-21(14-23-22(26)29(27,28)6-2)17-24(3)16-20-13-18-10-8-9-11-19(18)15-25(20)4/h8-11,14,20H,5-7,12-13,15-17H2,1-4H3
• InChIKey: CRTFSVLRUYJZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793207
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4383221
• LogD (pH = 7.4): 2.928291
• Log P: 3.1400776
• Molar Refractivity: 119.9573 cm^3
• Polarizability: 46.99122 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -0.84
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6