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

• ChemBase编号: 832959
• 分子式: C20H35N5O2S
• 平均质量: 409.5892
• 单一同位素质量: 409.25114639
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(C(C)C)Cc1nccn1C)C
• InChI: InChI=1S/C20H35N5O2S/c1-15(2)8-10-25-18(12-22-20(25)28(26,27)17(5)6)13-24(16(3)4)14-19-21-9-11-23(19)7/h9,11-12,15-17H,8,10,13-14H2,1-7H3
• InChIKey: UKWHYFDHCOFUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.261101
• LogD (pH = 7.4): 2.810641
• Log P: 2.8293164
• 摩尔折射率: 114.1887 cm^3
• 极化性: 44.853245 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.65
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7