N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 373165
• 分子式: C17H16FN7
• 平均质量: 337.3542432
• 单一同位素质量: 337.14512177
• SMILES: c12c(c(nc(n1)C)NCc1c(n[nH]c1)c1ccc(cc1)F)cnn2C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H16FN7/c1-10-22-16(14-9-21-25(2)17(14)23-10)19-7-12-8-20-24-15(12)11-3-5-13(18)6-4-11/h3-6,8-9H,7H2,1-2H3,(H,20,24)(H,19,22,23)
• InChIKey: CHBWSSAKPMSDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.499358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5526154
• LogD (pH = 7.4): 2.750442
• Log P: 2.7536542
• 摩尔折射率: 106.3183 cm^3
• 极化性: 35.690266 Å^3
• 极化表面积: 84.31 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: 1.78
• LOG S: -3.18
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4