1-(3,5-dimethoxyphenyl)-3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

• ChemBase编号: 435928
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: C(c1nc(nc(c1)C)CNC(=O)Nc1cc(cc(c1)OC)OC)(F)(F)F
• Canonical SMILES: COc1cc(NC(=O)NCc2nc(C)cc(n2)C(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C16H17F3N4O3/c1-9-4-13(16(17,18)19)23-14(21-9)8-20-15(24)22-10-5-11(25-2)7-12(6-10)26-3/h4-7H,8H2,1-3H3,(H2,20,22,24)
• InChIKey: FZIKCFDNZVOSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxyphenyl)-3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• IUPAC传统名: 1-(3,5-dimethoxyphenyl)-3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• 别名: N-(3,5-dimethoxyphenyl)-N'-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.784598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6081433
• LogD (pH = 7.4): 2.6081486
• Log P: 2.6081505
• 摩尔折射率: 88.4016 cm^3
• 极化性: 32.21857 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6