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

• ChemBase编号: 232402
• 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)CCC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CCC(C)C
• InChI: InChI=1S/C15H25ClN4O3/c1-4-5-7-20-13(17)12(14(22)18-15(20)23)19(11(21)9-16)8-6-10(2)3/h10H,4-9,17H2,1-3H3,(H,18,22,23)
• InChIKey: NLVMKGTYZJYPJO-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-(3-methylbutyl)acetamide
• IUPAC传统名: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(3-methylbutyl)acetamide
• 别名: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(3-methyl-butyl)-acetamide

登记号

• MDL号: MFCD04612981
• PubChem SID: 164288312
• PubChem CID: 2461602

理论计算性质

• Acid pKa: 8.950654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4975832
• LogD (pH = 7.4): 1.4859489
• Log P: 1.497864
• 摩尔折射率: 98.8164 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: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.989

产品相关信息

• 纯度: 95%