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

• ChemBase编号: 232274
• 分子式: C15H25ClN4O4
• 平均质量: 360.8364
• 单一同位素质量: 360.15643298
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCCCl)CCOC)N)CC(C)C
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CCCCl
• InChI: InChI=1S/C15H25ClN4O4/c1-10(2)9-20-13(17)12(14(22)18-15(20)23)19(7-8-24-3)11(21)5-4-6-16/h10H,4-9,17H2,1-3H3,(H,18,22,23)
• InChIKey: TXWJZRSWRQHFJC-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]-4-chloro-N-(2-methoxyethyl)butanamide
• IUPAC传统名: N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl]-4-chloro-N-(2-methoxyethyl)butanamide
• 别名: N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-chloro-N-(2-methoxy-ethyl)-butyramide

登记号

• MDL号: MFCD04621502
• PubChem SID: 164288184
• PubChem CID: 2393559

理论计算性质

• Acid pKa: 8.9500675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28576818
• LogD (pH = 7.4): 0.27411753
• Log P: 0.28604856
• 摩尔折射率: 100.7627 cm^3
• 极化性: 34.813725 Å^3
• 极化表面积: 104.97 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): 0.375

产品相关信息

• 纯度: 95%