[1-(2,5-dimethoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 336514
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(ccc(c1)OC)OC)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: COc1ccc(c(c1)C(NCc1cnc(nc1)c1cccc(c1)C)C)OC
• InChI: InChI=1S/C22H25N3O2/c1-15-6-5-7-18(10-15)22-24-13-17(14-25-22)12-23-16(2)20-11-19(26-3)8-9-21(20)27-4/h5-11,13-14,16,23H,12H2,1-4H3
• InChIKey: JZPMWXPTIJOIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(2,5-dimethoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2,5-dimethoxyphenyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9196451
• LogD (pH = 7.4): 3.636594
• Log P: 4.1660614
• 摩尔折射率: 118.3804 cm^3
• 极化性: 42.27788 Å^3
• 极化表面积: 56.27 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.51
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7