4-{3-[1-(dimethylamino)ethyl]phenyl}-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 614769
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(nc(cc1c1cc(C(N(C)C)C)ccc1)C)NC
• Canonical SMILES: CNc1nc(C)cc(n1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H22N4/c1-11-9-15(19-16(17-3)18-11)14-8-6-7-13(10-14)12(2)20(4)5/h6-10,12H,1-5H3,(H,17,18,19)
• InChIKey: FUWXDZKMKCITKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.701017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65978074
• LogD (pH = 7.4): 0.8304938
• Log P: 2.7237172
• 摩尔折射率: 85.1793 cm^3
• 极化性: 33.187855 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.33
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4