6-(2,4-dimethoxyphenyl)-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 843934
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(nc(c2c(cc(cc2)OC)OC)cc1NC)N
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C13H16N4O2/c1-15-12-7-10(16-13(14)17-12)9-5-4-8(18-2)6-11(9)19-3/h4-7H,1-3H3,(H3,14,15,16,17)
• InChIKey: AMRMBDXUMSPACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dimethoxyphenyl)-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(2,4-dimethoxyphenyl)-N4-methylpyrimidine-2,4-diamine
• 别名: 6-(2,4-dimethoxyphenyl)-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.711187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.76302963
• LogD (pH = 7.4): 1.6427984
• Log P: 1.6845644
• 摩尔折射率: 75.5666 cm^3
• 极化性: 28.637264 Å^3
• 极化表面积: 82.29 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.74
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4