{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine

• ChemBase编号: 606796
• 分子式: C22H42N4O2S
• 平均质量: 426.65948
• 单一同位素质量: 426.3028476
• SMILES: c1(n(c(cn1)CN(CC1CN(CC1)CC)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1CCN(C1)CC)C
• InChI: InChI=1S/C22H42N4O2S/c1-6-8-12-26-21(18-24(5)16-20-11-13-25(7-2)17-20)15-23-22(26)29(27,28)14-9-10-19(3)4/h15,19-20H,6-14,16-18H2,1-5H3
• InChIKey: IRWHLCHAUKYNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)[(1-ethyl-3-pyrrolidinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36908463
• LogD (pH = 7.4): 2.255493
• Log P: 3.4371862
• 摩尔折射率: 122.9383 cm^3
• 极化性: 48.52768 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9