N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2-(methylamino)-N-(2-methylpropyl)acetamide

• ChemBase编号: 234498
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CNC)CC(C)C)N)CC(C)C
• Canonical SMILES: CNCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)CC(C)C
• InChI: InChI=1S/C15H27N5O3/c1-9(2)7-19(11(21)6-17-5)12-13(16)20(8-10(3)4)15(23)18-14(12)22/h9-10,17H,6-8,16H2,1-5H3,(H,18,22,23)
• InChIKey: YIGNMNHOCSTEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2-(methylamino)-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl]-2-(methylamino)-N-(2-methylpropyl)acetamide
• 别名: N-(6-amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-isobutyl-2-(methylamino)acetamide

登记号

• MDL号: MFCD05273564
• PubChem SID: 164290408
• PubChem CID: 2110810

理论计算性质

• Acid pKa: 9.286838
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.80771
• LogD (pH = 7.4): -1.153205
• Log P: -0.31587368
• 摩尔折射率: 97.3901 cm^3
• 极化性: 33.72426 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231 - 233°C
• 疏水性(logP): 0.406

产品相关信息

• 纯度: 95%