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

• ChemBase编号: 404103
• 分子式: C17H12N4O3
• 平均质量: 320.30218
• 单一同位素质量: 320.09094026
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H12N4O3/c18-15(22)10-1-3-11(4-2-10)16-20-8-6-13(21-16)14-9-12(17(23)24)5-7-19-14/h1-9H,(H2,18,22)(H,23,24)
• InChIKey: YAGPVQBNOSLIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-carbamoylphenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-carbamoylphenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(aminocarbonyl)phenyl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5897596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03574696
• LogD (pH = 7.4): -1.44181
• Log P: 1.9452512
• 摩尔折射率: 96.7033 cm^3
• 极化性: 34.032597 Å^3
• 极化表面积: 119.06 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 119.06 Å^2
• 可自由旋转的化学键: 4