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

• ChemBase编号: 364890
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(Cc1nc(c[nH]1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H33N5O2S/c1-4-5-11-25-17(14-24(3)15-19-21-12-16(2)23-19)13-22-20(25)28(26,27)18-9-7-6-8-10-18/h12-13,18H,4-11,14-15H2,1-3H3,(H,21,23)
• InChIKey: APVNVMONXWKYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0626616
• LogD (pH = 7.4): 2.6826468
• Log P: 2.702496
• 摩尔折射率: 112.0143 cm^3
• 极化性: 44.133614 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 3.06
• LOG S: -3.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7