N-[3-(pyridin-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 390422
• 分子式: C13H13F3N4
• 平均质量: 282.2643296
• 单一同位素质量: 282.1092311
• SMILES: n1c(C(F)(F)F)nccc1NCCCc1ccncc1
• Canonical SMILES: FC(c1nccc(n1)NCCCc1ccncc1)(F)F
• InChI: InChI=1S/C13H13F3N4/c14-13(15,16)12-19-9-5-11(20-12)18-6-1-2-10-3-7-17-8-4-10/h3-5,7-9H,1-2,6H2,(H,18,19,20)
• InChIKey: NMZPDHHYJPNOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[3-(pyridin-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(3-pyridin-4-ylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6338077
• LogD (pH = 7.4): 2.981112
• Log P: 2.9890323
• 摩尔折射率: 70.6759 cm^3
• 极化性: 24.953434 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 1.16
• LOG S: -1.7
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6