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

• ChemBase编号: 122475
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(=O)c2c1nc(s2)N
• InChI: InChI=1S/C15H16N4O4S/c1-22-9-4-3-8(7-10(9)23-2)5-6-19-12-11(24-14(16)17-12)13(20)18-15(19)21/h3-4,7H,5-6H2,1-2H3,(H2,16,17)(H,18,20,21)
• InChIKey: NWBGUZPNAXSKQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216828
• PubChem CID: 16394945

理论计算性质

• Acid pKa: 8.912428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5496532
• LogD (pH = 7.4): 1.5368261
• Log P: 1.5498192
• 摩尔折射率: 88.6657 cm^3
• 极化性: 32.8685 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true