5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 630122
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(nc(ncc1CC)C)N1CCN(C2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C20H35N5/c1-7-16-14-21-15(2)22-18(16)25-10-8-24(9-11-25)17-12-19(3,4)23-20(5,6)13-17/h14,17,23H,7-13H2,1-6H3
• InChIKey: GMNGVIVKMRXXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6413672
• LogD (pH = 7.4): -0.3551475
• Log P: 2.8879676
• 摩尔折射率: 106.0515 cm^3
• 极化性: 40.59112 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.77
• LOG S: -3.08
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3