1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one

• ChemBase编号: 54706
• 分子式: C10H11Cl2N5O
• 平均质量: 288.13324
• 单一同位素质量: 287.03406536
• SMILES: C1(=NCCN1C(=O)C)Nc1c(nc(nc1Cl)C)Cl
• Canonical SMILES: CC(=O)N1CCN=C1Nc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C10H11Cl2N5O/c1-5-14-8(11)7(9(12)15-5)16-10-13-3-4-17(10)6(2)18/h3-4H2,1-2H3,(H,13,16)
• InChIKey: UPSZQCBUTUCGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydroimidazol-1-yl}ethanone
• 别名: 1-Acetyl-2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazole; 5-[(1-Acetyl-4,5-dihydro-1H-imidazol-2-yl)amino]-4,6-dichloro-2-methylpyrimidine; 1-{2-[(4,6-Dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one

登记号

• CAS号: 75438-54-9
• MDL号: MFCD04117980
• PubChem SID: 162059469
• PubChem CID: 12065944

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7527024
• LogD (pH = 7.4): 1.7529575
• Log P: 1.7529607
• 摩尔折射率: 72.066 cm^3
• 极化性: 25.927795 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 246 °C; 246°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%