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

• ChemBase编号: 479933
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: n1c(c[nH]c1)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H24N4/c1-14-6-4-5-7-15(14)11-20(9-8-19(2)3)12-16-10-17-13-18-16/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: DKICMEGWTNXDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7683476
• LogD (pH = 7.4): 0.38581222
• Log P: 2.1341834
• 摩尔折射率: 84.7062 cm^3
• 极化性: 32.630184 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.25
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7