ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 114597
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nc(cc(n1)C)NC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C14H22N4O2/c1-4-20-13(19)11-6-5-7-18(9-11)14-16-10(2)8-12(15-3)17-14/h8,11H,4-7,9H2,1-3H3,(H,15,16,17)
• InChIKey: QZIBUGVRBVEPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylate

登记号

• MDL号: MFCD21091724
• PubChem SID: 162099470
• PubChem CID: 56724751

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010609661
• LogD (pH = 7.4): 1.2479801
• Log P: 1.7668912
• 摩尔折射率: 79.9413 cm^3
• 极化性: 29.211693 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.747

产品相关信息

• 纯度: 95+%