6-amino-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 250571
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)N)c1nc(sc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C15H14N4O3S/c1-18-12(16)11(14(21)19(2)15(18)22)10-7-23-13(17-10)8-3-5-9(20)6-4-8/h3-7,20H,16H2,1-2H3
• InChIKey: LMJZYRMIYHRZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-amino-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD07352243
• PubChem SID: 164306481
• PubChem CID: 7131244

理论计算性质

• Acid pKa: 9.250612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5244474
• LogD (pH = 7.4): 1.518751
• Log P: 1.5247976
• 摩尔折射率: 105.0697 cm^3
• 极化性: 32.74033 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.826

产品相关信息

• 纯度: 95%