5-ethyl-4-methyl-6-(piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 311404
• 分子式: C12H20N4
• 平均质量: 220.314
• 单一同位素质量: 220.16879666
• SMILES: c1(nc(nc(c1CC)C)N)N1CCCCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCCC1)N
• InChI: InChI=1S/C12H20N4/c1-3-10-9(2)14-12(13)15-11(10)16-7-5-4-6-8-16/h3-8H2,1-2H3,(H2,13,14,15)
• InChIKey: BCRJXMWWKWVHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-methyl-6-(piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-methyl-6-(piperidin-1-yl)pyrimidin-2-amine
• 别名: 5-ethyl-4-methyl-6-(1-piperidinyl)-2-pyrimidinamine

登记号

• CAS号: 915920-63-7
• MDL号: MFCD02215122

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7726875
• LogD (pH = 7.4): 2.040736
• Log P: 2.5418231
• 摩尔折射率: 68.4865 cm^3
• 极化性: 24.65942 Å^3
• 极化表面积: 55.04 Å^2