6-(2-aminoethyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 551368
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: C(c1c(C(Nc2ncnc(c2)CCN)C)cccc1)(F)(F)F
• Canonical SMILES: NCCc1ncnc(c1)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4/c1-10(12-4-2-3-5-13(12)15(16,17)18)22-14-8-11(6-7-19)20-9-21-14/h2-5,8-10H,6-7,19H2,1H3,(H,20,21,22)
• InChIKey: QHPQEVIYAYVJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.272503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4379356
• LogD (pH = 7.4): 0.47169662
• Log P: 2.5801208
• 摩尔折射率: 80.8853 cm^3
• 极化性: 29.111631 Å^3
• 极化表面积: 63.83 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: 2.24
• LOG S: -2.37
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5