{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 419023
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(n(c(cn1)CN(C(c1ncccc1)C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30N4O2S/c1-16(19-11-7-8-12-21-19)23(2)15-18-13-22-20(27(3,25)26)24(18)14-17-9-5-4-6-10-17/h7-8,11-13,16-17H,4-6,9-10,14-15H2,1-3H3
• InChIKey: OLQZDCVXQXWVIA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.6534805
• LogD (pH = 7.4): 2.7345886
• Log P: 2.7357285
• 摩尔折射率: 107.979 cm^3
• 极化性: 42.80443 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: 2.81
• LOG S: -1.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6