4-{4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 859319
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H19FN6/c1-27-20-17(12-24-27)21(26-19(25-20)14-6-9-23-10-7-14)28-11-8-15(13-28)16-4-2-3-5-18(16)22/h2-7,9-10,12,15H,8,11,13H2,1H3
• InChIKey: MZOXGNLPDCRKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 4-{4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8430073
• LogD (pH = 7.4): 3.845065
• Log P: 3.8450913
• 摩尔折射率: 128.2263 cm^3
• 极化性: 40.27249 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.51
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3