1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea

• ChemBase编号: 79210
• 分子式: C17H12Cl3N5O
• 平均质量: 408.66908
• 单一同位素质量: 407.01074307
• SMILES: n1c(nc(c(c1Nc1cc(ccc1)NC(=O)Nc1ccccc1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C17H12Cl3N5O/c18-13-14(19)24-16(20)25-15(13)21-11-7-4-8-12(9-11)23-17(26)22-10-5-2-1-3-6-10/h1-9H,(H,21,24,25)(H2,22,23,26)
• InChIKey: KAYKHEZNADWHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea
• IUPAC传统名: 1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea
• 别名: N-phenyl-N'-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}urea

登记号

• MDL号: MFCD00110787
• PubChem SID: 162043973
• PubChem CID: 2774837

理论计算性质

• Acid pKa: 11.481829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.5663443
• LogD (pH = 7.4): 5.566311
• Log P: 5.566345
• 摩尔折射率: 107.6863 cm^3
• 极化性: 38.979767 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false