[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 685687
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1ncccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C20H30N4O2S/c1-3-4-12-24-19(15-23(2)14-18-10-5-6-11-21-18)13-22-20(24)27(25,26)16-17-8-7-9-17/h5-6,10-11,13,17H,3-4,7-9,12,14-16H2,1-2H3
• InChIKey: GNXKEXBFBAOQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6991138
• LogD (pH = 7.4): 2.7531793
• Log P: 2.753915
• 摩尔折射率: 108.0737 cm^3
• 极化性: 42.80471 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: 2.97
• LOG S: -2.15
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8