4-(4-fluorophenyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 723259
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c12c(nc(nc1N1CCC(CC1)(c1ccc(cc1)F)O)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)(O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24FN5O/c1-3-4-17-23-18-16(13-22-25(18)2)19(24-17)26-11-9-20(27,10-12-26)14-5-7-15(21)8-6-14/h5-8,13,27H,3-4,9-12H2,1-2H3
• InChIKey: JXFIKISGUVSWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1631727
• LogD (pH = 7.4): 3.262527
• Log P: 3.2639546
• 摩尔折射率: 114.9433 cm^3
• 极化性: 38.8881 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.79
• LOG S: -5.43
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4