2-[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 499782
• 分子式: C13H11ClN2O3
• 平均质量: 278.69104
• 单一同位素质量: 278.0458199
• SMILES: c1(c2ncc(CC(=O)O)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CC(=O)O)Cl
• InChI: InChI=1S/C13H11ClN2O3/c1-19-12-5-9(10(14)7-16-12)11-3-2-8(6-15-11)4-13(17)18/h2-3,5-7H,4H2,1H3,(H,17,18)
• InChIKey: QHIUNELVADPZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid
• 别名: (5'-chloro-2'-methoxy-2,4'-bipyridin-5-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7148955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21821342
• LogD (pH = 7.4): -1.13691
• Log P: 1.6738442
• 摩尔折射率: 69.3975 cm^3
• 极化性: 28.10301 Å^3
• 极化表面积: 72.31 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.38
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4