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

• ChemBase编号: 485687
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c(N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)cc(nc1N)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H21FN6/c1-12-9-17(24-19(21)23-12)26-7-5-13(6-8-26)18-16(11-22-25-18)14-3-2-4-15(20)10-14/h2-4,9-11,13H,5-8H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: NURJCCHKVFYEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.097987
• LogD (pH = 7.4): 2.232677
• Log P: 2.940815
• 摩尔折射率: 102.4824 cm^3
• 极化性: 37.976894 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 3.36
• LOG S: -4.64
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3