1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 591253
• 分子式: C16H20FN5O3
• 平均质量: 349.3601032
• 单一同位素质量: 349.15501775
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20FN5O3/c1-3-25-11-4-5-13(12(17)9-11)21-16(24)19-7-6-18-15-20-10(2)8-14(23)22-15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,21,24)(H2,18,20,22,23)
• InChIKey: PQTIUCQZMZJWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 8.851479
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.94356614
• LogD (pH = 7.4): 0.9519184
• Log P: 0.9656197
• 摩尔折射率: 92.6958 cm^3
• 极化性: 33.63594 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.87
• LOG S: -2.49
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 7