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

• ChemBase编号: 458987
• 分子式: C20H32N4O2S2
• 平均质量: 424.62368
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3209124
• LogD (pH = 7.4): 3.3803067
• Log P: 3.3811193
• 摩尔折射率: 114.8413 cm^3
• 极化性: 45.019466 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: 3.6
• LOG S: -2.21
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6