(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 536083
• 分子式: C13H17F3N6O2
• 平均质量: 346.3082896
• 单一同位素质量: 346.13650847
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N6O2/c1-8-6-9(13(14,15)16)20-12(19-8)22-4-2-21(3-5-22)10(23)7-18-11(17)24/h6H,2-5,7H2,1H3,(H3,17,18,24)
• InChIKey: IUDWWZWDKDYXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.139903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1356236
• LogD (pH = 7.4): -0.13321145
• Log P: -0.13318054
• 摩尔折射率: 79.0916 cm^3
• 极化性: 28.606094 Å^3
• 极化表面积: 104.45 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4