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

• ChemBase编号: 232410
• 分子式: C13H21ClN4O4
• 平均质量: 332.78324
• 单一同位素质量: 332.12513285
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCOC)N)CC(C)C
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CCl
• InChI: InChI=1S/C13H21ClN4O4/c1-8(2)7-18-11(15)10(12(20)16-13(18)21)17(4-5-22-3)9(19)6-14/h8H,4-7,15H2,1-3H3,(H,16,20,21)
• InChIKey: PIIWKPPJQCZCAO-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-methoxyethyl)acetamide
• IUPAC传统名: N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl]-2-chloro-N-(2-methoxyethyl)acetamide
• 别名: N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(2-methoxy-ethyl)-acetamide

登记号

• MDL号: MFCD04612983
• PubChem SID: 164288320
• PubChem CID: 2461606

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): -0.2399048
• LogD (pH = 7.4): -0.25156346
• Log P: -0.2396254
• 摩尔折射率: 91.3083 cm^3
• 极化性: 31.174452 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.949806
• 质子受体: 5

分子性质

理化性质

• 熔点: 206 - 208°C
• 疏水性(logP): 0.067

产品相关信息

• 纯度: 95%