4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 783987
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(nc(ncc1CC)C)N1CCN(C(=O)N)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)C(=O)N)C
• InChI: InChI=1S/C12H19N5O/c1-3-10-8-14-9(2)15-11(10)16-4-6-17(7-5-16)12(13)18/h8H,3-7H2,1-2H3,(H2,13,18)
• InChIKey: PKHSWWCDTOSATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.518278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5236281
• LogD (pH = 7.4): 1.1543921
• Log P: 1.173475
• 摩尔折射率: 70.729 cm^3
• 极化性: 25.896461 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.62
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2