2-[2-(4-hydroxyphenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 662632
• 分子式: C16H11N3O3
• 平均质量: 293.27684
• 单一同位素质量: 293.08004123
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H11N3O3/c20-12-3-1-10(2-4-12)15-18-8-6-13(19-15)14-9-11(16(21)22)5-7-17-14/h1-9,20H,(H,21,22)
• InChIKey: JHZOEGXJDXCVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(4-hydroxyphenyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5910778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.978536
• LogD (pH = 7.4): -0.50532764
• Log P: 2.888128
• 摩尔折射率: 89.6058 cm^3
• 极化性: 31.801989 Å^3
• 极化表面积: 96.2 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: 2
• Log P: 2.36
• LOG S: -2.77
• 极化表面积: 96.2 Å^2
• 可自由旋转的化学键: 3