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

• ChemBase编号: 419766
• 分子式: C10H9F3N6OS
• 平均质量: 318.2782696
• 单一同位素质量: 318.0510646
• SMILES: c1(NC(=O)NCc2nc(C(F)(F)F)cc(n2)C)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N6OS/c1-5-2-6(10(11,12)13)17-7(16-5)3-14-9(20)18-8-4-15-19-21-8/h2,4H,3H2,1H3,(H2,14,18,20)
• InChIKey: XZLWAJUGCVWPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3219659
• LogD (pH = 7.4): 1.3188576
• Log P: 1.3220136
• 摩尔折射率: 68.9331 cm^3
• 极化性: 24.4422 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.36
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4