2-(2-{[2-(2-fluorophenoxy)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 437007
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCOc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15FN4O3/c19-13-3-1-2-4-16(13)26-10-9-22-18-21-8-6-14(23-18)15-11-12(17(24)25)5-7-20-15/h1-8,11H,9-10H2,(H,24,25)(H,21,22,23)
• InChIKey: QUFGDBKIEOCZRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.673176
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.93939114
• LogD (pH = 7.4): -0.50012356
• Log P: 2.4950025
• 摩尔折射率: 93.1222 cm^3
• 极化性: 35.70422 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7