6-[4-(1-ethoxyethyl)phenyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 516835
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(cc(nc1N)c1ccc(cc1)C(OCC)C)N(C)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cc(nc(n1)N)N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-5-21-11(2)12-6-8-13(9-7-12)14-10-15(20(3)4)19-16(17)18-14/h6-11H,5H2,1-4H3,(H2,17,18,19)
• InChIKey: CIYHUXBRLPJMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-ethoxyethyl)phenyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(1-ethoxyethyl)phenyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 6-[4-(1-ethoxyethyl)phenyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.75078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.968212
• LogD (pH = 7.4): 3.163597
• Log P: 3.2843323
• 摩尔折射率: 87.6095 cm^3
• 极化性: 33.514378 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.04
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5