N-[(1-ethylpiperidin-2-yl)methyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 386872
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(c(ncnc1C)NCC1N(CC)CCCC1)C
• Canonical SMILES: CCN1CCCCC1CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H24N4/c1-4-18-8-6-5-7-13(18)9-15-14-11(2)12(3)16-10-17-14/h10,13H,4-9H2,1-3H3,(H,15,16,17)
• InChIKey: KTNGGKKLFCYQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-2-yl)methyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpiperidin-2-yl)methyl]-5,6-dimethylpyrimidin-4-amine
• 别名: N-[(1-ethylpiperidin-2-yl)methyl]-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3052372
• LogD (pH = 7.4): 0.6821432
• Log P: 2.0473483
• 摩尔折射率: 77.4422 cm^3
• 极化性: 28.735128 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -1.83
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4