methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 446753
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCc1ncccc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(CCc1ccccn1)C)C
• InChI: InChI=1S/C20H32N4O2S/c1-16(2)9-13-24-19(14-22-20(24)27(25,26)17(3)4)15-23(5)12-10-18-8-6-7-11-21-18/h6-8,11,14,16-17H,9-10,12-13,15H2,1-5H3
• InChIKey: LIQZSRQIDMUSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.204228
• LogD (pH = 7.4): 2.95252
• Log P: 2.978373
• 摩尔折射率: 109.8631 cm^3
• 极化性: 43.45773 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8