2,6-diamino-5-{[3,4,5-tris(2H3)methoxyphenyl]methyl}pyrimidin-4-ol

• ChemBase编号: 171407
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(c(c(cc(c1)Cc1c(nc(nc1O)N)N)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)Cc1c(N)nc(nc1O)N
• InChI: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
• InChIKey: FYJKTYLNKCUCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-5-{[3,4,5-tris(^2H₃)methoxyphenyl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2,6-diamino-5-{[3,4,5-tris(^2H₃)methoxyphenyl]methyl}pyrimidin-4-ol
• 别名: 2,6-Diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-4(5H)-pyrimidinone-d9; 4-Hydroxy Trimethoprim-d9

登记号

• PubChem SID: 164227317
• PubChem CID: 71749394

理论计算性质

• Acid pKa: 12.73777
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.5732678
• LogD (pH = 7.4): 1.5747782
• Log P: 1.5747995
• 摩尔折射率: 83.8038 cm^3
• 极化性: 30.408886 Å^3
• 极化表面积: 125.74 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: Dimethyl Sulfoxide; Ethanol; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - H971982

Trimethoprim-d9 (T795617) derivative. Antibacterial properties.