methyl 2-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 343417
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H18N4O4/c1-11-3-4-18-8-12(17-13(18)7-11)16(23)20-6-5-19(14(21)9-20)10-15(22)24-2/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: UQNOXBDGIFTDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl {4-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-oxo-1-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 18.346207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4772249
• LogD (pH = 7.4): -0.47250175
• Log P: -0.4724412
• 摩尔折射率: 86.0623 cm^3
• 极化性: 32.133274 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.29
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3