N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 317500
• 分子式: C15H11F3N4S
• 平均质量: 336.3348496
• 单一同位素质量: 336.06565203
• SMILES: n1c(C(F)(F)F)nccc1NCc1c(ncs1)c1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCc1scnc1c1ccccc1)(F)F
• InChI: InChI=1S/C15H11F3N4S/c16-15(17,18)14-19-7-6-12(22-14)20-8-11-13(21-9-23-11)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,20,22)
• InChIKey: BUYOMZCXCFLACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.47169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.300151
• LogD (pH = 7.4): 4.300236
• Log P: 4.300237
• 摩尔折射率: 83.2335 cm^3
• 极化性: 30.883125 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5