4-ethyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 754388
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2CCN(c3ncccc3C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C16H21N5/c1-3-14-11-15(19-12-18-14)20-7-9-21(10-8-20)16-13(2)5-4-6-17-16/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: YZEBUOVRIXMBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6025126
• LogD (pH = 7.4): 3.0874498
• Log P: 3.212589
• 摩尔折射率: 86.4292 cm^3
• 极化性: 31.514902 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: 2.13
• LOG S: -3.09
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3