ethyl 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 437688
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nc(ncc1CC)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C14H22N4O2/c1-4-12-10-15-11(3)16-13(12)17-6-8-18(9-7-17)14(19)20-5-2/h10H,4-9H2,1-3H3
• InChIKey: NAUUAPPHPDYBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7538458
• LogD (pH = 7.4): 2.3820076
• Log P: 2.4010558
• 摩尔折射率: 78.4245 cm^3
• 极化性: 29.134918 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4