4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 401930
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: n1c(nc(cc1N1CC(C(=O)O)NCC1)C(C)C)C(F)(F)F
• Canonical SMILES: OC(=O)C1NCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C13H17F3N4O2/c1-7(2)8-5-10(19-12(18-8)13(14,15)16)20-4-3-17-9(6-20)11(21)22/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)
• InChIKey: XNZGDEOHDJBDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0435255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29607314
• LogD (pH = 7.4): 0.2886406
• Log P: 0.29599592
• 摩尔折射率: 73.4772 cm^3
• 极化性: 26.9666 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: 0.42
• LOG S: -3.95
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3