2-{2-[(4-methoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 793970
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O3/c1-24-14-4-2-12(3-5-14)10-17-20-9-7-15(21-17)16-11-13(18(22)23)6-8-19-16/h2-9,11H,10H2,1H3,(H,22,23)
• InChIKey: NKYUATLTMAHDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(4-methoxyphenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(4-methoxybenzyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5900857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0247879
• LogD (pH = 7.4): -0.4527799
• Log P: 2.9342723
• 摩尔折射率: 88.0233 cm^3
• 极化性: 34.79641 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.42
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5