5-ethyl-2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 645769
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(ncc1CC)C)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C16H26N4O/c1-3-14-12-17-13(2)18-16(14)20-8-6-19(7-9-20)15-4-10-21-11-5-15/h12,15H,3-11H2,1-2H3
• InChIKey: QOTARBBYKHSSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9323695
• LogD (pH = 7.4): 1.2255522
• Log P: 2.0451198
• 摩尔折射率: 86.2566 cm^3
• 极化性: 32.379345 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3