6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine

• ChemBase编号: 799649
• 分子式: C8H9F3N4
• 平均质量: 218.1790696
• 单一同位素质量: 218.07793097
• SMILES: c1c(nc(=NN)[nH]c1C1CC1)C(F)(F)F
• Canonical SMILES: NN=c1nc(cc([nH]1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N4/c9-8(10,11)6-3-5(4-1-2-4)13-7(14-6)15-12/h3-4H,1-2,12H2,(H,13,14,15)
• InChIKey: SXLHMFGZWJPBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine
• IUPAC传统名: 4-cyclopropyl-2-hydrazinylidene-6-(trifluoromethyl)-3H-pyrimidine
• 别名: 6-cyclopropyl-2-hydrazono-4-(trifluoromethyl)-1,2-dihydropyrimidine

登记号

• CAS号: 869945-40-4

理论计算性质

• Acid pKa: 9.043805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54994446
• LogD (pH = 7.4): 1.2303071
• Log P: 1.2614251
• 摩尔折射率: 50.3192 cm^3
• 极化性: 17.270191 Å^3
• 极化表面积: 62.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%