5-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 349500
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(N(C)C)ccc(c1)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(Cc2ccc(nc2)N(C)C)C)ccc1OC
• InChI: InChI=1S/C19H27N3O2/c1-21(2)19-9-7-16(13-20-19)14-22(3)11-10-15-6-8-17(23-4)18(12-15)24-5/h6-9,12-13H,10-11,14H2,1-5H3
• InChIKey: FXHPROSOQYBYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.101994105
• LogD (pH = 7.4): 1.53092
• Log P: 3.0972633
• 摩尔折射率: 99.4799 cm^3
• 极化性: 37.698135 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8