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

• ChemBase编号: 542314
• 分子式: C10H11F3N6S
• 平均质量: 304.2947496
• 单一同位素质量: 304.07180004
• SMILES: n1c([nH]nc1C)SCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6S/c1-6-16-9(19-18-6)20-5-4-14-7-2-3-15-8(17-7)10(11,12)13/h2-3H,4-5H2,1H3,(H,14,15,17)(H,16,18,19)
• InChIKey: YASZSSGPQFERCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.43
• LOG S: -2.38
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.8625414
• LogD (pH = 7.4): 2.8191166
• Log P: 2.8631983
• 摩尔折射率: 72.8745 cm^3
• 极化性: 25.051825 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
• Acid pKa: 8.357579
• 质子受体: 5
• 质子供体: 2