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

• ChemBase编号: 646526
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c12c(c(nc(n2)C)N2CCC(CC2)(c2ccc(cc2)F)O)c(nn1C)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H22FN5O/c1-12-16-17(24(3)23-12)21-13(2)22-18(16)25-10-8-19(26,9-11-25)14-4-6-15(20)7-5-14/h4-7,26H,8-11H2,1-3H3
• InChIKey: IXZBDXNAJSDQIQ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.2873185
• LogD (pH = 7.4): 2.3939283
• Log P: 2.3954735
• 摩尔折射率: 110.3069 cm^3
• 极化性: 36.97336 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2