6-[2-(dimethylamino)phenyl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 687638
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(cc(n1)c1c(N(C)C)cccc1)N)N(C)C
• Canonical SMILES: Nc1nc(nc(c1)c1ccccc1N(C)C)N(C)C
• InChI: InChI=1S/C14H19N5/c1-18(2)12-8-6-5-7-10(12)11-9-13(15)17-14(16-11)19(3)4/h5-9H,1-4H3,(H2,15,16,17)
• InChIKey: MCULIHMOHYJQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)phenyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[2-(dimethylamino)phenyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-[2-(dimethylamino)phenyl]-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7754778
• LogD (pH = 7.4): 2.69625
• Log P: 2.7432165
• 摩尔折射率: 81.3036 cm^3
• 极化性: 30.289103 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.55
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3