N-[2-(dimethylamino)-1-phenylethyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 788172
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(nc(ncc1CC)C)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1NC(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C17H24N4/c1-5-14-11-18-13(2)19-17(14)20-16(12-21(3)4)15-9-7-6-8-10-15/h6-11,16H,5,12H2,1-4H3,(H,18,19,20)
• InChIKey: OBRHOKPYCCIAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N~1~-(5-ethyl-2-methylpyrimidin-4-yl)-N~2~,N~2~-dimethyl-1-phenylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.914228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19746622
• LogD (pH = 7.4): 2.1917765
• Log P: 3.4451754
• 摩尔折射率: 89.7981 cm^3
• 极化性: 33.550205 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.25
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6