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

• ChemBase编号: 769514
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c1-27-17-9-16(23-19(21)24-17)26-8-2-3-13(11-26)18-15(10-22-25-18)12-4-6-14(20)7-5-12/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: URHZPDWZKBGWHI-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-methoxypyrimidin-2-amine
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-methoxypyrimidin-2-amine
• 别名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.438072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9673067
• LogD (pH = 7.4): 3.1682165
• Log P: 3.2877877
• 摩尔折射率: 104.5688 cm^3
• 极化性: 38.74107 Å^3
• 极化表面积: 92.95 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.98
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4