N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 687035
• 分子式: C11H9F3N4
• 平均质量: 254.2111696
• 单一同位素质量: 254.07793097
• SMILES: C(C(Nc1ncncc1)c1cnccc1)(F)(F)F
• Canonical SMILES: FC(C(c1cccnc1)Nc1ccncn1)(F)F
• InChI: InChI=1S/C11H9F3N4/c12-11(13,14)10(8-2-1-4-15-6-8)18-9-3-5-16-7-17-9/h1-7,10H,(H,16,17,18)
• InChIKey: QMGSAOOFBPOKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• 别名: N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.416371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3924122
• LogD (pH = 7.4): 1.6348443
• Log P: 1.6386352
• 摩尔折射率: 60.8056 cm^3
• 极化性: 21.412035 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -0.29
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4