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

• ChemBase编号: 638369
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C15H20N6/c1-3-13-11-18-12(2)19-14(13)20-7-9-21(10-8-20)15-16-5-4-6-17-15/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: KBOWEKDOMPSEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1336575
• LogD (pH = 7.4): 2.7615411
• Log P: 2.7805855
• 摩尔折射率: 84.8899 cm^3
• 极化性: 30.630331 Å^3
• 极化表面积: 58.04 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: 1.75
• LOG S: -2.77
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3