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

• ChemBase编号: 250624
• 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)[nH]c1=O)CC)N)c1nc(sc1)c1ccc(cc1)O
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c(c1N)c1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C15H14N4O3S/c1-2-19-12(16)11(13(21)18-15(19)22)10-7-23-14(17-10)8-3-5-9(20)6-4-8/h3-7,20H,2,16H2,1H3,(H,18,21,22)
• InChIKey: SDKDPMARNAEWCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07352320
• PubChem SID: 164306534
• PubChem CID: 7131291

理论计算性质

• Acid pKa: 9.137668
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6575664
• LogD (pH = 7.4): 1.6500881
• Log P: 1.6579295
• 摩尔折射率: 104.9216 cm^3
• 极化性: 32.740314 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.773

产品相关信息

• 纯度: 95%