(2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 483755
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1ccccc1C)CCN(C)C)C
• InChI: InChI=1S/C19H30N4/c1-6-19-20-16(3)18(21-19)14-23(12-11-22(4)5)13-17-10-8-7-9-15(17)2/h7-10H,6,11-14H2,1-5H3,(H,20,21)
• InChIKey: RKXQGAVNLQTXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.463165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5047538
• LogD (pH = 7.4): 1.0758698
• Log P: 2.9276834
• 摩尔折射率: 98.765 cm^3
• 极化性: 38.00923 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.42
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8