N1-(pyridin-3-yl)-N2-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine

• ChemBase编号: 707679
• 分子式: C12H12F3N5
• 平均质量: 283.2523896
• 单一同位素质量: 283.10448007
• SMILES: n1c(C(F)(F)F)nccc1NCCNc1cnccc1
• Canonical SMILES: FC(c1nccc(n1)NCCNc1cccnc1)(F)F
• InChI: InChI=1S/C12H12F3N5/c13-12(14,15)11-19-5-3-10(20-11)18-7-6-17-9-2-1-4-16-8-9/h1-5,8,17H,6-7H2,(H,18,19,20)
• InChIKey: QLHIJCJKIIKABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(pyridin-3-yl)-N2-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine
• IUPAC传统名: N1-(pyridin-3-yl)-N2-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine
• 别名: N-pyridin-3-yl-N'-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.149672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6405549
• LogD (pH = 7.4): 1.9145676
• Log P: 1.9199928
• 摩尔折射率: 70.9901 cm^3
• 极化性: 24.390602 Å^3
• 极化表面积: 62.73 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: 3
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.8
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6