dimethyl(2-{[(2-methylphenyl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine

• ChemBase编号: 779277
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(CN(Cc2cnccc2)CCN(C)C)c(C)cccc1
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1cccnc1)C
• InChI: InChI=1S/C18H25N3/c1-16-7-4-5-9-18(16)15-21(12-11-20(2)3)14-17-8-6-10-19-13-17/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: LQXVKOMBXIUXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(2-methylphenyl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(2-methylphenyl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-(pyridin-3-ylmethyl)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): -0.4016926
• LogD (pH = 7.4): 1.1813726
• Log P: 2.953509
• 摩尔折射率: 90.1167 cm^3
• 极化性: 34.956497 Å^3
• 极化表面积: 19.37 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: 3.1
• LOG S: -1.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7