3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium

• ChemBase编号: 2003
• 分子式: C12H13F3N4O4PS-
• 平均质量: 397.2899906
• 单一同位素质量: 397.03472221
• SMILES: Cc1c(CCOP(=O)([O-])[O-])sc[n+]1Cc1cnc(nc1N)C(F)(F)F
• Canonical SMILES: Nc1nc(ncc1C[n+]1csc(c1C)CCOP(=O)([O-])[O-])C(F)(F)F
• InChI: InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
• InChIKey: ZIBIECXVPMYJCV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium
• IUPAC传统名: trifluoro-thiamin phosphate
• 别名: FTP; Trifluoro-thiamin phosphate

登记号

• PubChem SID: 46509144; 160965458
• PubChem CID: 4631605

理论计算性质

JChem

• Acid pKa: 1.7105769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.315677
• LogD (pH = 7.4): -4.0714436
• Log P: -2.4539237
• 摩尔折射率: 83.0394 cm^3
• 极化性: 30.851309 Å^3
• 极化表面积: 128.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.25
• LOG S: -4.42
• 溶解度: 1.78e-02 g/l

详细说明

DrugBank - DB02254

Drug information: experimental