N-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 839910
• 分子式: C12H15F3N6S
• 平均质量: 332.3479096
• 单一同位素质量: 332.10310017
• SMILES: n1(c(nc(n1)CCSC)c1cnc(nc1)NC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc(nc1)NC)CC(F)(F)F
• InChI: InChI=1S/C12H15F3N6S/c1-16-11-17-5-8(6-18-11)10-19-9(3-4-22-2)20-21(10)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3,(H,16,17,18)
• InChIKey: CVKCVPYGFVRZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyrimidin-2-amine
• 别名: N-methyl-5-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.091854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3654683
• LogD (pH = 7.4): 2.3657143
• Log P: 2.3657174
• 摩尔折射率: 103.1969 cm^3
• 极化性: 29.19469 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7