4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid

• ChemBase编号: 488510
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(N2CC(C(=O)O)NCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC(=O)C1NCCN(C1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-11-9-14(20-8-7-17-13(10-20)16(21)22)19-15(18-11)12-5-3-2-4-6-12/h2-6,9,13,17H,7-8,10H2,1H3,(H,21,22)
• InChIKey: PHQVXRJJRSQCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid
• 别名: 4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4997289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7770053
• LogD (pH = 7.4): -0.13737953
• Log P: -0.14390405
• 摩尔折射率: 94.0523 cm^3
• 极化性: 32.22689 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.14
• LOG S: -4.42
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3