methyl 2-(2-oxo-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)acetate

• ChemBase编号: 674747
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O5/c1-25-14(22)10-18-6-7-19(9-13(18)21)15(23)11-8-17-12-4-2-3-5-20(12)16(11)24/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: HKMUKWXHIJJJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-oxo-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(2-oxo-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)acetate
• 别名: methyl {2-oxo-4-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-1-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 18.348164
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6635361
• LogD (pH = 7.4): -1.6635358
• Log P: -1.6635358
• 摩尔折射率: 87.2039 cm^3
• 极化性: 32.560116 Å^3
• 极化表面积: 99.59 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: -0.63
• LOG S: 0.25
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3