4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 522440
• 分子式: C20H24FN7
• 平均质量: 381.4498632
• 单一同位素质量: 381.20772202
• SMILES: n1c(N2CCC(NCc3cn(nc3)c3ccc(cc3)F)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H24FN7/c1-14-10-19(26-20(22)25-14)27-8-6-17(7-9-27)23-11-15-12-24-28(13-15)18-4-2-16(21)3-5-18/h2-5,10,12-13,17,23H,6-9,11H2,1H3,(H2,22,25,26)
• InChIKey: KZPWYEGQFPEBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.608084
• LogD (pH = 7.4): -0.11100586
• Log P: 2.3302188
• 摩尔折射率: 110.0494 cm^3
• 极化性: 40.746265 Å^3
• 极化表面积: 84.89 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: 2
• Log P: 2.33
• LOG S: -2.96
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5