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

• ChemBase编号: 253927
• 分子式: C14H23ClN4O4
• 平均质量: 346.80982
• 单一同位素质量: 346.14078292
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)C(Cl)C)CCOC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C(Cl)C)CCOC
• InChI: InChI=1S/C14H23ClN4O4/c1-4-5-6-19-11(16)10(12(20)17-14(19)22)18(7-8-23-3)13(21)9(2)15/h9H,4-8,16H2,1-3H3,(H,17,20,22)
• InChIKey: QJURTIXRLMYSMZ-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-(2-methoxyethyl)propanamide
• IUPAC传统名: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)propanamide
• 别名: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)propanamide

登记号

• MDL号: MFCD10686665
• PubChem SID: 164309837
• PubChem CID: 42940266

理论计算性质

• Acid pKa: 8.950183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40845492
• LogD (pH = 7.4): 0.3968068
• Log P: 0.40873468
• 摩尔折射率: 95.9316 cm^3
• 极化性: 32.995186 Å^3
• 极化表面积: 104.97 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): 0.726

产品相关信息

• 纯度: 95%