{[6-(2,5-dimethylphenyl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 865372
• 分子式: C16H20N2
• 平均质量: 240.3434
• 单一同位素质量: 240.16264865
• SMILES: c1(c2ncc(CN(C)C)cc2)c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1ccc(nc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C16H20N2/c1-12-5-6-13(2)15(9-12)16-8-7-14(10-17-16)11-18(3)4/h5-10H,11H2,1-4H3
• InChIKey: VWDVVSZJTVOCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(2,5-dimethylphenyl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(2,5-dimethylphenyl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-(2,5-dimethylphenyl)pyridin-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0560001
• LogD (pH = 7.4): 2.8287637
• Log P: 3.7568886
• 摩尔折射率: 77.2904 cm^3
• 极化性: 31.10366 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.74
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3