5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 5636
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: c1c(Nc2n3ncnc3nc(c2)C)ccc(C(F)(F)F)c1
• Canonical SMILES: Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2c(n1)ncn2
• InChI: InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
• InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

登记号

• PubChem SID: 160969063; 99444479
• PubChem CID: 25263414

理论计算性质

JChem

• Acid pKa: 18.541254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7509851
• LogD (pH = 7.4): 2.750988
• Log P: 2.750988
• 摩尔折射率: 81.9096 cm^3
• 极化性: 25.1891 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -3.54
• 溶解度: 8.43e-02 g/l

详细说明

DrugBank - DB08008

Drug information: experimental