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

• ChemBase编号: 251346
• 分子式: C15H23ClN4O3
• 平均质量: 342.82112
• 单一同位素质量: 342.1458683
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)C1CCCC1
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)C1CCCC1
• InChI: InChI=1S/C15H23ClN4O3/c1-2-3-8-19-13(17)12(14(22)18-15(19)23)20(11(21)9-16)10-6-4-5-7-10/h10H,2-9,17H2,1H3,(H,18,22,23)
• InChIKey: UTOBCOBTKRGBKQ-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-cyclopentylacetamide
• IUPAC传统名: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-cyclopentylacetamide
• 别名: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-cyclopentylacetamide

登记号

• MDL号: MFCD07687263
• PubChem SID: 164307256
• PubChem CID: 7131713

理论计算性质

• Acid pKa: 8.949774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2413685
• LogD (pH = 7.4): 1.2297088
• Log P: 1.2416478
• 摩尔折射率: 96.8074 cm^3
• 极化性: 33.363705 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

• 疏水性(logP): 1.475

产品相关信息

• 纯度: 95%