1-(2,3-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 599008
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1cccc(c1C)C)c1ncccn1
• InChI: InChI=1S/C18H20N4O3/c1-12-5-3-6-14(13(12)2)16(23)22-10-9-21(11-15(22)17(24)25)18-19-7-4-8-20-18/h3-8,15H,9-11H2,1-2H3,(H,24,25)
• InChIKey: VLYDEPRQSBALGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(2,3-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(2,3-dimethylbenzoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8870957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46957698
• LogD (pH = 7.4): -0.8988779
• Log P: 1.9166287
• 摩尔折射率: 94.001 cm^3
• 极化性: 34.666637 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.13
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3