N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-[2-(morpholin-4-yl)ethyl]acetamide hydrochloride

• ChemBase编号: 232764
• 分子式: C15H25Cl2N5O4
• 平均质量: 410.2961
• 单一同位素质量: 409.12835967
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCl)CCN1CCOCC1.Cl
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CCN1CCOCC1.Cl
• InChI: InChI=1S/C15H24ClN5O4.ClH/c1-2-3-21-13(17)12(14(23)18-15(21)24)20(11(22)10-16)5-4-19-6-8-25-9-7-19;/h2-10,17H2,1H3,(H,18,23,24);1H
• InChIKey: YBIVOVZHFHUZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-[2-(morpholin-4-yl)ethyl]acetamide hydrochloride
• IUPAC传统名: N-(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)-2-chloro-N-[2-(morpholin-4-yl)ethyl]acetamide hydrochloride
• 别名: N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-(2-morpholin-4-ylethyl)acetamide hydrochloride

登记号

• MDL号: MFCD08447244
• PubChem SID: 164288674
• PubChem CID: 43810396

理论计算性质

• Acid pKa: 8.950549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98985213
• LogD (pH = 7.4): -0.773246
• Log P: -0.75747865
• 摩尔折射率: 102.8868 cm^3
• 极化性: 35.6383 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.013

产品相关信息

• 纯度: 95%
• 成盐信息: HCl