2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 85337
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n1c2ccccn2c(=O)c(c1N1CCOCC1)C=O
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCOCC1
• InChI: InChI=1S/C13H13N3O3/c17-9-10-12(15-5-7-19-8-6-15)14-11-3-1-2-4-16(11)13(10)18/h1-4,9H,5-8H2
• InChIKey: NWYVTRPHYSYEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde; 2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde; 2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

登记号

• CAS号: 302326-01-8
• MDL号: MFCD01550878
• PubChem SID: 162072453
• PubChem CID: 702108

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.062598206
• LogD (pH = 7.4): 0.062621355
• Log P: 0.062621646
• 摩尔折射率: 80.1578 cm^3
• 极化性: 25.654623 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.15

产品相关信息

• 纯度: 95%