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

• ChemBase编号: 735507
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(N2CCN(c3ccncc3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C15H19N5/c1-2-13-11-17-15(18-12-13)20-9-7-19(8-10-20)14-3-5-16-6-4-14/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: HFTMKPQPWLEGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3309336
• LogD (pH = 7.4): 1.4804854
• Log P: 2.3151228
• 摩尔折射率: 81.1308 cm^3
• 极化性: 29.75056 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.11
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3