N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 561407
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-10-9-11(2)22-13(21-10)5-8-20-14-19-7-4-12(23-14)3-6-15(16,17)18/h4,7,9H,3,5-6,8H2,1-2H3,(H,19,20,23)
• InChIKey: IZLUKGMXPWMZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.6771345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.380037
• LogD (pH = 7.4): 2.4069786
• Log P: 2.407328
• 摩尔折射率: 82.1348 cm^3
• 极化性: 29.37557 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.46
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6