1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea

• ChemBase编号: 4648
• 分子式: C20H16F2N4O3
• 平均质量: 398.3628464
• 单一同位素质量: 398.11904683
• SMILES: c1cc(ccc1CC(=O)NC(=O)Nc1ccc(c(c1)F)Oc1ccnc(c1)N)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)N)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
• InChIKey: USBSTVPJNQLYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea
• IUPAC传统名: 1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea
• 别名: N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide

登记号

• PubChem SID: 99443466; 160968080
• PubChem CID: 17748441

理论计算性质

JChem

• Acid pKa: 10.633384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6466298
• LogD (pH = 7.4): 2.673925
• Log P: 3.033909
• 摩尔折射率: 103.4161 cm^3
• 极化性: 37.852207 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -5.04
• 溶解度: 3.66e-03 g/l

详细说明

DrugBank - DB06995

Drug information: experimental