2-amino-4-phenyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase编号: 122391
• 分子式: C11H8N4O2S
• 平均质量: 260.27182
• 单一同位素质量: 260.03679652
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)c1ccccc1
• Canonical SMILES: Nc1sc2c(n1)n(c1ccccc1)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H8N4O2S/c12-10-13-8-7(18-10)9(16)14-11(17)15(8)6-4-2-1-3-5-6/h1-5H,(H2,12,13)(H,14,16,17)
• InChIKey: CDEOKOOMBMTSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-phenyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC传统名: 2-amino-4-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• 别名: 2-amino-4-phenylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

登记号

• PubChem SID: 162216744
• PubChem CID: 935271

理论计算性质

• Acid pKa: 8.818338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5097797
• LogD (pH = 7.4): 1.4939086
• Log P: 1.5099859
• 摩尔折射率: 66.1493 cm^3
• 极化性: 24.09733 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true