1-(6-methoxypyridin-3-yl)-3-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

• ChemBase编号: 832503
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)Nc1cnc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O2/c1-9-7-11(15(16,17)18)23-12(21-9)5-6-19-14(24)22-10-3-4-13(25-2)20-8-10/h3-4,7-8H,5-6H2,1-2H3,(H2,19,22,24)
• InChIKey: JIGXTZMPHCYGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3874676
• LogD (pH = 7.4): 2.387618
• Log P: 2.3876228
• 摩尔折射率: 84.7944 cm^3
• 极化性: 30.657887 Å^3
• 极化表面积: 89.03 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: 1.94
• LOG S: -3.45
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6