1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 852614
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H18ClFN4O2/c1-9-6-14(12(17)8-13(9)18)21-15(23)19-4-5-22-11(3)7-10(2)20-16(22)24/h6-8H,4-5H2,1-3H3,(H2,19,21,23)
• InChIKey: UQFGDCHPPSUCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.341953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.225147
• LogD (pH = 7.4): 2.2251425
• Log P: 2.2251472
• 摩尔折射率: 92.8589 cm^3
• 极化性: 33.626564 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4