5-cyclopropyl-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-amine

• ChemBase编号: 154430
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: c1ccc(c(c1)Cn1c2c(cccn2)c(n1)c1ncc(c(n1)N)C1CC1)F
• Canonical SMILES: Fc1ccccc1Cn1nc(c2c1nccc2)c1ncc(c(n1)N)C1CC1
• InChI: InChI=1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)
• InChIKey: ATOAHNRJAXSBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-amine
• IUPAC传统名: 5-cyclopropyl-2-{1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-amine
• 别名: 3-(4-Amino-5-cyclopropylpyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine; BAY 41-2272

登记号

• MDL号: MFCD06411391
• PubChem SID: 162248569; 24892096
• PubChem CID: 9798973

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8192341
• LogD (pH = 7.4): 3.8193479
• Log P: 3.8193493
• 摩尔折射率: 123.0197 cm^3
• 极化性: 38.444714 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble26 mg/mL at 60 °C
• 外观: white powder
• 熔点: 210.5-211.4 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C20H17FN6

详细说明

Sigma Aldrich - B8810

Biochem/physiol Actions
BAY 41-2272 is an activator of soluble guanylate cyclase at a novel, NO-independent regulatory site. BAY 41-2272 is the first product that stimulates sGC through a non-NO mechanism. BAY 41-2272 inhibits platelet aggregation and induces vasorelaxation without nitrate tolerance.