N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 667801
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(ncc(cn1)CC)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCc1cnc(nc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H19N5/c1-4-12-8-16-14(17-9-12)15-6-5-13-18-10(2)7-11(3)19-13/h7-9H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: KWRZNXPCPIZZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidin-2-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.192461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.947569
• LogD (pH = 7.4): 1.961098
• Log P: 1.9612725
• 摩尔折射率: 77.1743 cm^3
• 极化性: 28.221272 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 2.17
• LOG S: -2.93
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5