4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxylic acid

• ChemBase编号: 569569
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(N2CC(C(=O)O)NCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCNC(C1)C(=O)O)C
• InChI: InChI=1S/C13H20N4O2/c1-3-4-10-7-15-9(2)16-12(10)17-6-5-14-11(8-17)13(18)19/h7,11,14H,3-6,8H2,1-2H3,(H,18,19)
• InChIKey: PEYXCYIZINJJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxylic acid
• 别名: 4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.49443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3755883
• LogD (pH = 7.4): -0.8353921
• Log P: -0.84506214
• 摩尔折射率: 72.9173 cm^3
• 极化性: 27.432804 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -3.75
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4