4-{ethyl[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol hydrochloride

• ChemBase编号: 154485
• 分子式: C24H35ClN4O
• 平均质量: 431.0139
• 单一同位素质量: 430.24993944
• SMILES: CCN(CCCCO)c1c2c(c(n(c2nc(n1)C)c1c(cc(cc1C)C)C)C)C.Cl
• Canonical SMILES: OCCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC.Cl
• InChI: InChI=1S/C24H34N4O.ClH/c1-8-27(11-9-10-12-29)23-21-18(5)19(6)28(24(21)26-20(7)25-23)22-16(3)13-15(2)14-17(22)4;/h13-14,29H,8-12H2,1-7H3;1H
• InChIKey: DKVWSJKPRJIFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{ethyl[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol hydrochloride
• IUPAC传统名: 4-{ethyl[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol hydrochloride
• 别名: 4-(N-Ethyl-n-4-hydroxybutyl)amino-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine hydrochloride; NIH-3; LWH-63 hydrochloride

登记号

• CAS号: 276890-57-4
• MDL号: MFCD07784506
• PubChem SID: 162248624; 24724529
• PubChem CID: 16078985

理论计算性质

• Acid pKa: 15.972545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4714394
• LogD (pH = 7.4): 5.818559
• Log P: 5.8254
• 摩尔折射率: 133.9869 cm^3
• 极化性: 46.77247 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ~10 mg/mL; H2O: insoluble
• 外观: light brown solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H35ClN4O

详细说明

Sigma Aldrich - L9167

Biochem/physiol Actions
Non-peptide CRF1 corticotrophin-releasing factor antagonist. Ki = 0.68 nM; blocks ethanol-induced effects as well as CRF effects in mice, suggesting a possible therapeutic target for the treatment of stress-induced alcohol drinking.