2-(2-ethoxypyridin-3-yl)-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 504881
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(nc(cc(n1)C)NC)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1nc(C)cc(n1)NC
• InChI: InChI=1S/C13H16N4O/c1-4-18-13-10(6-5-7-15-13)12-16-9(2)8-11(14-3)17-12/h5-8H,4H2,1-3H3,(H,14,16,17)
• InChIKey: HJIZXPYIVLHBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(2-ethoxypyridin-3-yl)-N,6-dimethylpyrimidin-4-amine
• 别名: 2-(2-ethoxypyridin-3-yl)-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): 2.158063
• LogD (pH = 7.4): 2.3254693
• Log P: 2.328086
• 摩尔折射率: 82.6006 cm^3
• 极化性: 27.025993 Å^3
• 极化表面积: 59.93 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: 2.02
• LOG S: -2.71
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4