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

• ChemBase编号: 498167
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: n1c(C(F)(F)F)nccc1NCCCN1CCOCC1
• Canonical SMILES: FC(c1nccc(n1)NCCCN1CCOCC1)(F)F
• InChI: InChI=1S/C12H17F3N4O/c13-12(14,15)11-17-4-2-10(18-11)16-3-1-5-19-6-8-20-9-7-19/h2,4H,1,3,5-9H2,(H,16,17,18)
• InChIKey: DPRUEMRKSBOFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.080347285
• LogD (pH = 7.4): 1.4403197
• Log P: 1.583751
• 摩尔折射率: 70.8232 cm^3
• 极化性: 25.277916 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.59
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6