4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 724093
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(N2CC(C(=O)O)NCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O3/c1-10-8-14(20-7-6-17-12(9-20)16(22)23)19-15(18-10)11-4-2-3-5-13(11)21/h2-5,8,12,17,21H,6-7,9H2,1H3,(H,22,23)
• InChIKey: AKTMZTXWGDZEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2616438
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6456186
• LogD (pH = 7.4): -0.75960463
• Log P: -0.5195632
• 摩尔折射率: 96.0332 cm^3
• 极化性: 32.849903 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 3
• Log P: 1.41
• LOG S: -4.19
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 3