{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 408630
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C19H30N4O2S/c1-5-8-11-23-18(13-21-19(23)26(24,25)7-3)15-22(4)14-17-10-9-16(6-2)12-20-17/h9-10,12-13H,5-8,11,14-15H2,1-4H3
• InChIKey: YUSGIVVQAIDIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7547348
• LogD (pH = 7.4): 2.8423228
• Log P: 2.8435671
• 摩尔折射率: 105.9215 cm^3
• 极化性: 41.613823 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.02
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6