dimethyl(2-{[(1-methyl-1H-imidazol-2-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine

• ChemBase编号: 550870
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(n(ccn1)C)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nccn1C)Cc1ccccc1C)C
• InChI: InChI=1S/C17H26N4/c1-15-7-5-6-8-16(15)13-21(12-11-19(2)3)14-17-18-9-10-20(17)4/h5-10H,11-14H2,1-4H3
• InChIKey: GSJPKSOYODZLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.456781
• LogD (pH = 7.4): 0.6162492
• Log P: 2.349554
• 摩尔折射率: 89.4521 cm^3
• 极化性: 34.393284 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.44
• LOG S: -2.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7