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

• ChemBase编号: 826844
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2cnc(nc2)N(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H25FN6/c1-27(2)21-23-10-15(11-24-21)13-28-9-3-4-17(14-28)20-19(12-25-26-20)16-5-7-18(22)8-6-16/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3,(H,25,26)
• InChIKey: LVQMIDAPQGOHNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16009289
• LogD (pH = 7.4): 1.9131982
• Log P: 3.0268667
• 摩尔折射率: 111.3209 cm^3
• 极化性: 42.12234 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.6
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5