ethyl 4-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}piperidine-1-carboxylate

• ChemBase编号: 606825
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n12c(=O)c(C(=O)NC3CCN(C(=O)OCC)CC3)cnc1c(ccc2)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C17H20N4O5/c1-2-26-17(25)20-8-5-11(6-9-20)19-15(23)12-10-18-14-13(22)4-3-7-21(14)16(12)24/h3-4,7,10-11,22H,2,5-6,8-9H2,1H3,(H,19,23)
• InChIKey: FFEALPRPWFVZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-amido}piperidine-1-carboxylate
• 别名: ethyl 4-{[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.445675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47503132
• LogD (pH = 7.4): -0.47887272
• Log P: -0.47498196
• 摩尔折射率: 93.7842 cm^3
• 极化性: 34.921474 Å^3
• 极化表面积: 111.54 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: 2
• Log P: -0.59
• LOG S: -2.63
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4