6-amino-1-(2-methoxyethyl)-5-(piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 234762
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCCCC1)CCOC)N
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c(c1N)N1CCCCC1
• InChI: InChI=1S/C12H20N4O3/c1-19-8-7-16-10(13)9(11(17)14-12(16)18)15-5-3-2-4-6-15/h2-8,13H2,1H3,(H,14,17,18)
• InChIKey: WQDMJJWAWFCGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-(2-methoxyethyl)-5-(piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-(2-methoxyethyl)-5-(piperidin-1-yl)-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD06356459
• PubChem SID: 164290672
• PubChem CID: 2497425

理论计算性质

• Acid pKa: 9.420574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4270842
• LogD (pH = 7.4): -0.40226498
• Log P: -0.3978006
• 摩尔折射率: 80.6817 cm^3
• 极化性: 26.601526 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.411

产品相关信息

• 纯度: 95%