5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 592057
• 分子式: C14H19FN6
• 平均质量: 290.3392632
• 单一同位素质量: 290.16552286
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCC(C1)c1ncc[nH]1)C
• InChI: InChI=1S/C14H19FN6/c1-20(2)13-11(15)8-18-14(19-13)21-7-3-4-10(9-21)12-16-5-6-17-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
• InChIKey: IAWGICAIVWCKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 5-fluoro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.471775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0087924
• LogD (pH = 7.4): 1.9561845
• Log P: 2.111973
• 摩尔折射率: 81.0931 cm^3
• 极化性: 29.022444 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.64
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3