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

• ChemBase编号: 689213
• 分子式: C21H38N4O2S
• 平均质量: 410.61702
• 单一同位素质量: 410.27154748
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC1N(CCC1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC1CCCN1C)C
• InChI: InChI=1S/C21H38N4O2S/c1-4-5-14-25-19(17-23(2)16-18-10-9-13-24(18)3)15-22-21(25)28(26,27)20-11-7-6-8-12-20/h15,18,20H,4-14,16-17H2,1-3H3
• InChIKey: DYXRVFKRBMEWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98439693
• LogD (pH = 7.4): 2.7392824
• Log P: 3.3761654
• 摩尔折射率: 115.7587 cm^3
• 极化性: 45.957756 Å^3
• 极化表面积: 58.44 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: 4.14
• LOG S: -0.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7