1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 697187
• 分子式: C11H11F3N6O2S
• 平均质量: 348.3042496
• 单一同位素质量: 348.06162928
• SMILES: c1(sc(nn1)NC(=O)NCCc1[nH]c(=O)cc(n1)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H11F3N6O2S/c1-5-4-7(21)17-6(16-5)2-3-15-9(22)18-10-20-19-8(23-10)11(12,13)14/h4H,2-3H2,1H3,(H,16,17,21)(H2,15,18,20,22)
• InChIKey: PNBNBHKNXNOXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 9.202505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4470283
• LogD (pH = 7.4): 0.44104424
• Log P: 0.4471067
• 摩尔折射率: 78.0589 cm^3
• 极化性: 26.94975 Å^3
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4