N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 604331
• 分子式: C9H9F3N6S
• 平均质量: 290.2681696
• 单一同位素质量: 290.05614998
• SMILES: n1[nH]c(cn1)SCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: FC(c1nccc(n1)NCCSc1cnn[nH]1)(F)F
• InChI: InChI=1S/C9H9F3N6S/c10-9(11,12)8-14-2-1-6(16-8)13-3-4-19-7-5-15-18-17-7/h1-2,5H,3-4H2,(H,13,14,16)(H,15,17,18)
• InChIKey: PYYZXIQYLDHQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.5638833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7691348
• LogD (pH = 7.4): 1.5543411
• Log P: 1.7728212
• 摩尔折射率: 67.213 cm^3
• 极化性: 23.32203 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.38
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6