tert-butyl 4-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate

• ChemBase编号: 115932
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(c(=O)[nH]c(=S)[nH]c1C)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1c(C)[nH]c(=S)[nH]c1=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-9-10(11(19)16-12(22)15-9)17-5-7-18(8-6-17)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H2,15,16,19,22)
• InChIKey: DIFJYLUMBNPZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(4-methyl-6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-5-yl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate

登记号

• MDL号: MFCD21091754
• PubChem SID: 162100710
• PubChem CID: 52903618

理论计算性质

• Acid pKa: 7.8411407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91287136
• LogD (pH = 7.4): 0.7830931
• Log P: 0.9155391
• 摩尔折射率: 89.224 cm^3
• 极化性: 33.674843 Å^3
• 极化表面积: 73.91 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

• 分配系数: 0.431

产品相关信息

• 纯度: 95%