2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 154399
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: CC(C)c1ccc(cc1)NC(=O)Cn1cnc2c1c(=O)n(c(=O)n2C)C
• Canonical SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
• InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-isopropylphenyl)acetamide
• 别名: 1,2,3,6-Tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo-7H-purine-7-acetamide; 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide; HC-030031; HC-030031; HC 030031

登记号

• CAS号: 349085-38-7
• MDL号: MFCD02007349
• PubChem SID: 162248538
• PubChem CID: 1150897

理论计算性质

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.577334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6116487
• LogD (pH = 7.4): 1.6116484
• Log P: 1.6116488
• 摩尔折射率: 98.3839 cm^3
• 极化性: 35.951405 Å^3

分子性质

理化性质

• 溶解度: Chloroform; DMSO: soluble30 mg/mL; Methanol
• 外观: off-white powder; White Solid
• 熔点: 221-223°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• 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
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C18H21N5O3

详细说明

Sigma Aldrich - H4415

Biochem/physiol Actions
HC-030031 is a selective TRPA1 channel blocker, antagonizing formalin-evoked calcium influx and formalin-induced pain. IC50 is 5 μM. TRPA1 antagonism is a promising therapeutic target for chronic inflammatory or neurogenic pain.1
HC-030031 is a selective TRPA1 channel blocker. HC-030031 antagonizes formalin-evoked calcium influx. IC50 is 5 μM.

Toronto Research Chemicals - H115000

A TRPA1 (transient receptor potential) selective antagonist, attenuates inflammatory- and neuropathy-induced mechanical hypersensitivity.

参考文献

• Jordt, S., et al.: Nature, 427, 260 (2004)
• Macpherson, L., et al.: Curr. Biol., 15, 929 (2004)
• Dai, Y., et al.: J. Clin. Invest., 117, 1979 (2004)
• Doerner, J., et al.: J. Biol. Chem., 282, 13180 (2004)