N-[1-(3-methylpyridin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 394157
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1ncccc1C)C
• Canonical SMILES: CC(c1ncccc1C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4/c1-10-4-3-8-19-13(10)11(2)21-14-20-9-6-12(22-14)5-7-15(16,17)18/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,20,21,22)
• InChIKey: VFZOEKHHWUJZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3221674
• LogD (pH = 7.4): 3.3381867
• Log P: 3.3383942
• 摩尔折射率: 78.9334 cm^3
• 极化性: 28.518932 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: 2.34
• LOG S: -2.16
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5