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

• ChemBase编号: 382247
• 分子式: C22H21FN6
• 平均质量: 388.4407432
• 单一同位素质量: 388.18117292
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(c3ccc(cc3)F)CC1)c(nn2C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C22H21FN6/c1-14-19-21(28(2)27-14)25-20(18-5-3-4-11-24-18)26-22(19)29-12-10-16(13-29)15-6-8-17(23)9-7-15/h3-9,11,16H,10,12-13H2,1-2H3
• InChIKey: UKDFSGVCUGXIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{4-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,3-dimethyl-6-pyridin-2-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): 4.43206
• LogD (pH = 7.4): 4.4329214
• Log P: 4.4329324
• 摩尔折射率: 132.4458 cm^3
• 极化性: 42.04155 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: 2.95
• LOG S: -6.08
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3