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

• ChemBase编号: 231787
• 分子式: C14H23ClN4O3
• 平均质量: 330.81042
• 单一同位素质量: 330.1458683
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CC(C)C)N)CC(C)C
• Canonical SMILES: ClCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)CC(C)C
• InChI: InChI=1S/C14H23ClN4O3/c1-8(2)6-18(10(20)5-15)11-12(16)19(7-9(3)4)14(22)17-13(11)21/h8-9H,5-7,16H2,1-4H3,(H,17,21,22)
• InChIKey: YENAOQAXFFYGIR-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-chloro-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl]-2-chloro-N-(2-methylpropyl)acetamide
• 别名: N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-isobutyl-acetamide

登记号

• MDL号: MFCD04606700
• PubChem SID: 164287697
• PubChem CID: 2435412

理论计算性质

• Acid pKa: 8.950173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.051373
• LogD (pH = 7.4): 1.0397252
• Log P: 1.0516533
• 摩尔折射率: 94.009 cm^3
• 极化性: 32.24748 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 153 - 155°C
• 疏水性(logP): 1.33

产品相关信息

• 纯度: 95%