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

• ChemBase编号: 404274
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(cc(n1)C)NC)c1c(CN(C)C)cccc1
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccccc1CN(C)C
• InChI: InChI=1S/C15H20N4/c1-11-9-14(16-2)18-15(17-11)13-8-6-5-7-12(13)10-19(3)4/h5-9H,10H2,1-4H3,(H,16,17,18)
• InChIKey: QZXVMQDGBFWYAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7780009
• LogD (pH = 7.4): 0.9284724
• Log P: 2.713759
• 摩尔折射率: 91.7749 cm^3
• 极化性: 30.636648 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: 1.91
• LOG S: -1.69
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4