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

• ChemBase编号: 449837
• 分子式: C18H28N4O2S2
• 平均质量: 396.57052
• 单一同位素质量: 396.16536816
• SMILES: c1(n(c(cn1)CN(Cc1nc(cs1)C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1scc(n1)C
• InChI: InChI=1S/C18H28N4O2S2/c1-14-13-25-17(20-14)12-21(2)11-16-9-19-18(26(3,23)24)22(16)10-15-7-5-4-6-8-15/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: TUOVTBMCPGCYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1353211
• LogD (pH = 7.4): 2.1660874
• Log P: 2.1664941
• 摩尔折射率: 105.2911 cm^3
• 极化性: 41.426437 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.69
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6