1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrobromide

• ChemBase编号: 264282
• 分子式: C9H10BrN3O2S
• 平均质量: 304.1636
• 单一同位素质量: 302.96770958
• SMILES: c1(c2nc(cs2)C)c(=O)[nH]c(=O)n(c1)C.Br
• Canonical SMILES: Cn1cc(c2nc(cs2)C)c(=O)[nH]c1=O.Br
• InChI: InChI=1S/C9H9N3O2S.BrH/c1-5-4-15-8(10-5)6-3-12(2)9(14)11-7(6)13;/h3-4H,1-2H3,(H,11,13,14);1H
• InChIKey: XFGMZLNCKQSKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrobromide
• IUPAC传统名: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3H-pyrimidine-2,4-dione hydrobromide
• 别名: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrobromide

登记号

• MDL号: MFCD13368208
• PubChem SID: 164320192
• PubChem CID: 47002188

理论计算性质

• Acid pKa: 9.546966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20414157
• LogD (pH = 7.4): 0.20113085
• Log P: 0.2041807
• 摩尔折射率: 54.5952 cm^3
• 极化性: 20.707 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.214

产品相关信息

• 纯度: 95%