{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 479518
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: c1(n(c(cn1)CN(Cc1nccnc1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1cnccn1)C
• InChI: InChI=1S/C20H33N5O2S/c1-5-6-11-25-19(16-24(4)15-18-13-21-9-10-22-18)14-23-20(25)28(26,27)12-7-8-17(2)3/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3
• InChIKey: HITHENKCJMTQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-pyrazinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.353586
• LogD (pH = 7.4): 2.3664174
• Log P: 2.3665833
• 摩尔折射率: 112.397 cm^3
• 极化性: 44.48404 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.87
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 9