3-(2-fluorophenyl)-3-{[4-hydroxy-2-(pyridin-4-yl)pyrimidin-5-yl]formamido}propanoic acid

• ChemBase编号: 529985
• 分子式: C19H15FN4O4
• 平均质量: 382.3452032
• 单一同位素质量: 382.1077332
• SMILES: n1c(c(C(=O)NC(CC(=O)O)c2c(F)cccc2)cnc1c1ccncc1)O
• Canonical SMILES: OC(=O)CC(c1ccccc1F)NC(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C19H15FN4O4/c20-14-4-2-1-3-12(14)15(9-16(25)26)23-18(27)13-10-22-17(24-19(13)28)11-5-7-21-8-6-11/h1-8,10,15H,9H2,(H,23,27)(H,25,26)(H,22,24,28)
• InChIKey: QIBADDBZRSJLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-3-{[4-hydroxy-2-(pyridin-4-yl)pyrimidin-5-yl]formamido}propanoic acid
• IUPAC传统名: 3-(2-fluorophenyl)-3-{[4-hydroxy-2-(pyridin-4-yl)pyrimidin-5-yl]formamido}propanoic acid
• 别名: 3-(2-fluorophenyl)-3-{[(4-hydroxy-2-pyridin-4-ylpyrimidin-5-yl)carbonyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8048778
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0303735
• LogD (pH = 7.4): -0.51295817
• Log P: 2.4336042
• 摩尔折射率: 107.5292 cm^3
• 极化性: 36.750877 Å^3
• 极化表面积: 125.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 125.3 Å^2
• 可自由旋转的化学键: 6