4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

• ChemBase编号: 6372
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1cc(O)ccc1CCNc1nc2n(c(n1)N)nc(n2)c1ccco1
• Canonical SMILES: Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
• InChI: InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
• InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
• IUPAC传统名: 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
• 别名: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol; 4-(-2-[7-amino-2-{2-furyl}{1,2,4}triazolo{2,3-a} {1,3,5}triazin-5-yl-amino]ethyl)phenol; ZM 241385

登记号

• CAS号: 139180-30-6
• MDL号: MFCD00908394
• PubChem SID: 162103474
• PubChem CID: 176407

理论计算性质

JChem

• Acid pKa: 10.249353
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.9263508
• LogD (pH = 7.4): 2.9259017
• Log P: 2.926515
• 摩尔折射率: 116.243 cm^3
• 极化性: 33.90701 Å^3
• 极化表面积: 127.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.13
• 溶解度: 2.48e-01 g/l

分子性质

理化性质

• 溶解度: DMSO: >15 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 46
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H15N7O2

详细说明

DrugBank - DB08770

Drug information: experimental

Sigma Aldrich - Z0153

Biochem/physiol Actions
ZM 241385 is a potent selective adenosine A2A antagonist. The A2A receptor plays a role in regulating myocardial oxygen consumption and coronary blood flow and is highly expressed in the brain, where it has important roles in the regulation of glutamate and dopamine release. ZM 241385 has neuroprotective effects and is being investigated for use in Parkinson′s and other neurodegenerative disorders.