N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-pentylacetamide

• ChemBase编号: 232409
• 分子式: C15H25ClN4O3
• 平均质量: 344.837
• 单一同位素质量: 344.16151836
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCl
• InChI: InChI=1S/C15H25ClN4O3/c1-3-5-7-9-19(11(21)10-16)12-13(17)20(8-6-4-2)15(23)18-14(12)22/h3-10,17H2,1-2H3,(H,18,22,23)
• InChIKey: WKEYKUNLWBHWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-pentylacetamide
• IUPAC传统名: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-pentylacetamide
• 别名: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-pentyl-acetamide

登记号

• MDL号: MFCD04612982
• PubChem SID: 164288319
• PubChem CID: 2461604

理论计算性质

• Acid pKa: 8.950656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6551327
• LogD (pH = 7.4): 1.6434985
• Log P: 1.6554136
• 摩尔折射率: 98.8688 cm^3
• 极化性: 34.073463 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.119

产品相关信息

• 纯度: 95%