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

• ChemBase编号: 232237
• 分子式: C17H29ClN4O3
• 平均质量: 372.89016
• 单一同位素质量: 372.19281849
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCCCl)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCCCl
• InChI: InChI=1S/C17H29ClN4O3/c1-3-5-7-12-21(13(23)9-8-10-18)14-15(19)22(11-6-4-2)17(25)20-16(14)24/h3-12,19H2,1-2H3,(H,20,24,25)
• InChIKey: OICUDHPECKFTJZ-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)-4-chloro-N-pentylbutanamide
• IUPAC传统名: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-4-chloro-N-pentylbutanamide
• 别名: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-chloro-N-pentyl-butyramide

登记号

• MDL号: MFCD04621511
• PubChem SID: 164288147
• PubChem CID: 2393572

理论计算性质

• 摩尔折射率: 108.3232 cm^3
• 极化性: 37.72779 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 8.950916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1808057
• LogD (pH = 7.4): 2.1691794
• Log P: 2.1810875

分子性质

理化性质

• 疏水性(logP): 2.427

产品相关信息

• 纯度: 95%