2-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 635989
• 分子式: C17H12FN3O3
• 平均质量: 325.2938832
• 单一同位素质量: 325.08626948
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H12FN3O3/c18-12-2-1-3-13(9-12)24-10-16-20-7-5-14(21-16)15-8-11(17(22)23)4-6-19-15/h1-9H,10H2,(H,22,23)
• InChIKey: YJDGYEFLNFPBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(3-fluorophenoxy)methyl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.587912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0498555
• LogD (pH = 7.4): -0.42771617
• Log P: 2.9593492
• 摩尔折射率: 83.0167 cm^3
• 极化性: 32.713448 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: 2.23
• LOG S: -3.48
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5