4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 840413
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: n1c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN6/c1-13-10-18(25-20(22-2)24-13)27-9-3-4-15(12-27)19-17(11-23-26-19)14-5-7-16(21)8-6-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: CEMCNNQIWQWNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.442153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4790653
• LogD (pH = 7.4): 2.6982303
• Log P: 3.2840757
• 摩尔折射率: 107.877 cm^3
• 极化性: 39.8143 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4