ethyl 2-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]acetate

• ChemBase编号: 825576
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1cc(CCC)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-4-6-14-11-15(18-13(3)17-14)20-9-7-19(8-10-20)12-16(21)22-5-2/h11H,4-10,12H2,1-3H3
• InChIKey: VFISIFADGQXDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]acetate
• 别名: ethyl [4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.013535
• LogD (pH = 7.4): 2.3434584
• Log P: 2.4406283
• 摩尔折射率: 87.5606 cm^3
• 极化性: 33.18809 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7