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

• ChemBase编号: 657644
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2CCN(c3cc(ncc3)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H21N5/c1-3-14-11-18-16(19-12-14)21-8-6-20(7-9-21)15-4-5-17-13(2)10-15/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: IAUDJSGGZLGEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-[4-(2-methylpyridin-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): 0.9973417
• LogD (pH = 7.4): 1.1956156
• Log P: 2.446493
• 摩尔折射率: 85.7223 cm^3
• 极化性: 31.515795 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: 2.74
• LOG S: -3.61
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3