5-{[3,4,5-tris(2H3)methoxyphenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 157532
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: COc1cc(cc(c1OC)OC)Cc1cnc(nc1N)N
• Canonical SMILES: COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC
• InChI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
• InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3,4,5-tris(^2H₃)methoxyphenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-{[3,4,5-tris(^2H₃)methoxyphenyl]methyl}pyrimidine-2,4-diamine
• 别名: 2,4-二氨基-5-(3,4,5-三(甲氧基-d3)苄基)嘧啶; 甲氧苄啶-d9; 2,4-Diamino-5-(3,4,5-tri(methoxy-d3)benzyl)pyrimidine; Trimethoprim-d9; 5-[(3,4,5-Trimethoxy-d9-phenyl)methyl]-2,4-pyrimidinediamine; 2,4-Diamino-5-(3',4',5'-trimethoxy-d9-benzyl)pyrimidine; Instalac-d9; Monotrim-d9; Proloprim-d9; Syraprim-d9; Tiempe-d9; Trimanyl-d9; Uretrim-d9; Wellcoprim-d9; Trimethoprim-d9 (Major)

登记号

• CAS号: 1189460-62-5
• MDL号: MFCD09841385
• PubChem SID: 162251669
• PubChem CID: 45040631

理论计算性质

• Acid pKa: 17.334406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.020083463
• LogD (pH = 7.4): 1.0960962
• Log P: 1.2839073
• 摩尔折射率: 81.5094 cm^3
• 极化性: 29.762405 Å^3
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 207-212°C
• 质量偏移: M+9

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Temperature Sensitive
• 德国WGK号: 3

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14D9H9N4O3

详细说明

Sigma Aldrich - 32414

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T795617

Deuterated Trimethoprim, an antibacterial.contains 90% D9, 10% D6 and no D0

参考文献

• Manius, G.J., et al.: Anal. Profiles Drug Subs., 7, 445 (1978)
• Roth, B., et al.: J. Med. Chem., 23, 379 (1978)
• Brogden, R.N., et al.: Drugs, 23, 405 (1978)