4-(2,3-dimethoxy-5-methylphenyl)-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 674067
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c2nc(nc(c2)C)NC)c(c(cc(c1)C)OC)OC
• Canonical SMILES: CNc1nc(C)cc(n1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C15H19N3O2/c1-9-6-11(14(20-5)13(7-9)19-4)12-8-10(2)17-15(16-3)18-12/h6-8H,1-5H3,(H,16,17,18)
• InChIKey: BCEDKAAWVQNQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethoxy-5-methylphenyl)-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(2,3-dimethoxy-5-methylphenyl)-N,6-dimethylpyrimidin-2-amine
• 别名: 4-(2,3-dimethoxy-5-methylphenyl)-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.623592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5435615
• LogD (pH = 7.4): 2.563563
• Log P: 2.5638244
• 摩尔折射率: 80.1854 cm^3
• 极化性: 31.039907 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.1
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4