N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase编号: 155371
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: c1ccc2c(c1)cccc2OCC(CNCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)O
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C25H34N4O4S/c30-18(15-33-21-9-5-7-17-6-1-2-8-19(17)21)14-26-12-13-27-23(31)11-4-3-10-22-24-20(16-34-22)28-25(32)29-24/h1-2,5-9,18,20,22,24,26,30H,3-4,10-16H2,(H,27,31)(H2,28,29,32)
• InChIKey: PMLCWCLNAKFIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC传统名: N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• 别名: [±]-N-(2-羟基-3-[1-萘氧基]丙基)-N′-生物素基乙二胺; 生物素-普萘洛尔类似物; BPA; [±]-N-(2-Hydroxy-3-[1-naphthyloxy]propyl)-N′-biotinylethylenediamine; Biotin-propranolol analog

登记号

• CAS号: 69079-54-5
• PubChem SID: 162249509
• PubChem CID: 3986857

理论计算性质

• Acid pKa: 13.39355
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.5903279
• LogD (pH = 7.4): -0.02780452
• Log P: 1.3749452
• 摩尔折射率: 132.4591 cm^3
• 极化性: 53.43618 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

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: -20°C

产品相关信息

• 纯度: ~90% (TLC)
• Empirical Formula (Hill Notation): C25H34N4O4S

详细说明

Sigma Aldrich - B5636

Analysis Note
抑制剂活性未经 Sigma 测定
Quality
。