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

• ChemBase编号: 593435
• 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)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O3/c1-24-16-5-3-2-4-12(16)11-17-20-9-7-14(21-17)15-10-13(18(22)23)6-8-19-15/h2-10H,11H2,1H3,(H,22,23)
• InChIKey: QTKPCONKAQKTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.589654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.024788
• LogD (pH = 7.4): -0.4527817
• Log P: 2.9342723
• 摩尔折射率: 88.0233 cm^3
• 极化性: 34.798077 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