benzyl 6-benzyl-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

• ChemBase编号: 6171
• 分子式: C21H16N2O4S
• 平均质量: 392.42774
• 单一同位素质量: 392.083078
• SMILES: n12c(=O)n(Cc3ccccc3)c(=O)cc2sc(c1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1cn2c(s1)cc(=O)n(c2=O)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
• InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 6-benzyl-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
• IUPAC传统名: benzyl 6-benzyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
• 别名: BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE

登记号

• PubChem SID: 99445032; 160969596
• PubChem CID: 9896504

理论计算性质

JChem

• LogD (pH = 7.4): 3.9597723
• Log P: 3.9597723
• 摩尔折射率: 116.675 cm^3
• 极化性: 40.83792 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): 3.9597723
• 质子受体: 3

ALOGPS 2.1

• Log P: 3.17
• LOG S: -4.35
• 溶解度: 1.76e-02 g/l

详细说明

DrugBank - DB08561

Drug information: experimental