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

• ChemBase编号: 609393
• 分子式: C21H40N4O2S
• 平均质量: 412.6329
• 单一同位素质量: 412.28719754
• SMILES: c1(n(c(cn1)CN(CC1N(CCC1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1CCCN1C)C
• InChI: InChI=1S/C21H40N4O2S/c1-6-7-13-25-20(17-23(4)16-19-11-8-12-24(19)5)15-22-21(25)28(26,27)14-9-10-18(2)3/h15,18-19H,6-14,16-17H2,1-5H3
• InChIKey: VSWCEVUSQCXKGY-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)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-2-pyrrolidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0879844
• LogD (pH = 7.4): 2.8429458
• Log P: 3.4801924
• 摩尔折射率: 117.8507 cm^3
• 极化性: 46.68586 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -1.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9