2-(3,4-dimethoxyphenyl)-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 611353
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(nc(cc(n1)C)NC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H17N3O2/c1-9-7-13(15-2)17-14(16-9)10-5-6-11(18-3)12(8-10)19-4/h5-8H,1-4H3,(H,15,16,17)
• InChIKey: YQMCEULDMJCEJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4937549
• LogD (pH = 7.4): 2.3525767
• Log P: 2.3896098
• 摩尔折射率: 86.1586 cm^3
• 极化性: 28.58623 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: 2.39
• LOG S: -3.13
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4