3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

• ChemBase编号: 154440
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC1CC1)N
• Canonical SMILES: COc1nc2sc(c(c2c(c1Cl)C)N)C(=O)NC1CC1
• InChI: InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)
• InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
• IUPAC传统名: 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
• 别名: 3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methyl-thieno[2,3-b]pyridine-2-carboxamide; LY2033298

登记号

• MDL号: MFCD12912423
• PubChem SID: 162248579
• PubChem CID: 11536903

理论计算性质

• Acid pKa: 15.587463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.046707
• LogD (pH = 7.4): 3.046707
• Log P: 3.046707
• 摩尔折射率: 79.4873 cm^3
• 极化性: 29.985132 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: off-white to tan solid

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43
• 安全公开号: 36/37
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H14ClN3O2S

详细说明

Sigma Aldrich - L9919

Biochem/physiol Actions
LY2033298 is a robust allosteric potentiator that is highly selective for the human M4 muscarinic acetylcholine receptor subtype. LY2033298 potentiates ACh-M4 binding, with no effect at M1/3/5 receptors. LY2033298 can also bind to the M ACh receptor, and mediate either positive or negative allosteric effects depending on the ligand used to probe receptor activity.1