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

• ChemBase编号: 750845
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(Cc1ncccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2S/c1-3-4-14-25-19(17-24(2)16-18-10-8-9-13-22-18)15-23-21(25)28(26,27)20-11-6-5-7-12-20/h8-10,13,15,20H,3-7,11-12,14,16-17H2,1-2H3
• InChIKey: VBEDEZAVXWYRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.425534
• LogD (pH = 7.4): 3.4794946
• Log P: 3.480229
• 摩尔折射率: 112.4619 cm^3
• 极化性: 44.645195 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.19
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7