4-(2-fluoro-5-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 565239
• 分子式: C12H10FN5O
• 平均质量: 259.2391032
• 单一同位素质量: 259.08693819
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(N)nc2c1cn[nH]2)F
• InChI: InChI=1S/C12H10FN5O/c1-19-6-2-3-9(13)7(4-6)10-8-5-15-18-11(8)17-12(14)16-10/h2-5H,1H3,(H3,14,15,16,17,18)
• InChIKey: MTVMVEKJYYETLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-(2-fluoro-5-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(2-fluoro-5-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.256756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6081331
• LogD (pH = 7.4): 1.6023741
• Log P: 1.6082258
• 摩尔折射率: 68.7802 cm^3
• 极化性: 26.466724 Å^3
• 极化表面积: 89.71 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: 2
• Log P: 1.46
• LOG S: -2.34
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 2