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

• ChemBase编号: 311403
• 分子式: C11H18N4
• 平均质量: 206.28742
• 单一同位素质量: 206.1531466
• SMILES: c1(nc(nc(c1CC)C)N)N1CCCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC1)N
• InChI: InChI=1S/C11H18N4/c1-3-9-8(2)13-11(12)14-10(9)15-6-4-5-7-15/h3-7H2,1-2H3,(H2,12,13,14)
• InChIKey: FPFBRHAVBCYLRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 424803-29-2
• MDL号: MFCD02215117

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32812354
• LogD (pH = 7.4): 1.5961769
• Log P: 2.0972545
• 摩尔折射率: 63.8855 cm^3
• 极化性: 22.818712 Å^3
• 极化表面积: 55.04 Å^2