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

• ChemBase编号: 122393
• 分子式: C11H7ClN4O2S
• 平均质量: 294.71688
• 单一同位素质量: 293.99782416
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)[nH]c(=O)c2c1nc(s2)N
• InChI: InChI=1S/C11H7ClN4O2S/c12-5-1-3-6(4-2-5)16-8-7(19-10(13)14-8)9(17)15-11(16)18/h1-4H,(H2,13,14)(H,15,17,18)
• InChIKey: QTCFTDACVFLBPI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216746
• PubChem CID: 2997129

理论计算性质

• Acid pKa: 8.818374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1138244
• LogD (pH = 7.4): 2.0979545
• Log P: 2.1140306
• 摩尔折射率: 70.9541 cm^3
• 极化性: 26.048763 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