N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 494737
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nc(nc(c1C)C)N)NC(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C(Nc1nc(N)nc(c1C)C)C)OC
• InChI: InChI=1S/C16H22N4O2/c1-9-10(2)19-16(17)20-15(9)18-11(3)13-8-12(21-4)6-7-14(13)22-5/h6-8,11H,1-5H3,(H3,17,18,19,20)
• InChIKey: SIZPNUJGQWLCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6402997
• LogD (pH = 7.4): 1.8721637
• Log P: 2.4373283
• 摩尔折射率: 89.4665 cm^3
• 极化性: 32.653355 Å^3
• 极化表面积: 82.29 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.62
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 5