5-(3-chlorophenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 478329
• 分子式: C17H14ClF3N6
• 平均质量: 394.7814696
• 单一同位素质量: 394.09205682
• SMILES: C(c1nc(nc(c1)C)CCNc1nc(c2cc(Cl)ccc2)cnn1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2cccc(c2)Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14ClF3N6/c1-10-7-14(17(19,20)21)26-15(24-10)5-6-22-16-25-13(9-23-27-16)11-3-2-4-12(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,22,25,27)
• InChIKey: RRUPBMLFQSYWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.670133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.578181
• LogD (pH = 7.4): 3.5785663
• Log P: 3.5785713
• 摩尔折射率: 97.9746 cm^3
• 极化性: 35.89326 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.59
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5