2-[4-oxo-6-(piperazin-1-yl)-3,4-dihydroquinazolin-3-yl]acetic acid hydrochloride

• ChemBase编号: 804082
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: Cl.C(C(=O)O)n1cnc2ccc(cc2c1=O)N1CCNCC1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cc(cc2)N1CCNCC1.Cl
• InChI: InChI=1S/C14H16N4O3.ClH/c19-13(20)8-18-9-16-12-2-1-10(7-11(12)14(18)21)17-5-3-15-4-6-17;/h1-2,7,9,15H,3-6,8H2,(H,19,20);1H
• InChIKey: JCNRMHQIFJECND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-oxo-6-(piperazin-1-yl)-3,4-dihydroquinazolin-3-yl]acetic acid hydrochloride
• IUPAC传统名: [4-oxo-6-(piperazin-1-yl)quinazolin-3-yl]acetic acid hydrochloride
• 别名: (4-OXO-6-PIPERAZIN-1-YL-4H-QUINAZOLIN-3-YL)-ACETIC ACID HYDROCHLORIDE

理论计算性质

• Acid pKa: 2.7494783
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5193322
• LogD (pH = 7.4): -2.486146
• Log P: -2.478967
• 摩尔折射率: 79.0647 cm^3
• 极化性: 28.542185 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%