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

• ChemBase编号: 524704
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H21FN6/c1-12-9-17(24-19(21)23-12)26-8-2-3-14(11-26)18-16(10-22-25-18)13-4-6-15(20)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: VPIBAYJXPXEFNG-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}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.442221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1406671
• LogD (pH = 7.4): 2.278488
• Log P: 2.9823718
• 摩尔折射率: 102.3836 cm^3
• 极化性: 37.973915 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: 3.28
• LOG S: -4.57
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3