{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase ID: 458987
• Molecular Formular: C20H32N4O2S2
• Molecular Mass: 424.62368
• Monoisotopic Mass: 424.19666828
• SMILES: c1(n(c(cn1)CN(C(c1nc(sc1C)C)C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H32N4O2S2/c1-14(19-15(2)27-16(3)22-19)23(4)13-18-11-21-20(28(5,25)26)24(18)12-17-9-7-6-8-10-17/h11,14,17H,6-10,12-13H2,1-5H3
• InChIKey: LTRLZLNLMBOLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• Synonyms: N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311176
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3209124
• LogD (pH = 7.4): 3.3803067
• Log P: 3.3811193
• Molar Refractivity: 114.8413 cm^3
• Polarizability: 45.019466 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.6
• LOG S: -2.21
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6