ethyl 5-cyano-2-(1,4-diazepan-1-yl)-6-methylpyridine-3-carboxylate

• ChemBase编号: 74623
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(c(cc(c1C)C#N)C(=O)OCC)N1CCNCCC1
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N1CCNCCC1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-21-15(20)13-9-12(10-16)11(2)18-14(13)19-7-4-5-17-6-8-19/h9,17H,3-8H2,1-2H3
• InChIKey: MTXUJJPFBVQKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-2-(1,4-diazepan-1-yl)-6-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-2-(1,4-diazepan-1-yl)-6-methylpyridine-3-carboxylate
• 别名: Ethyl 5-cyano-2-(1,4-diazepan-1-yl)-6-methylnicotinate; Ethyl 5-cyano-2-(homopiperazin-1-yl)-6-methylnicotinate

登记号

• MDL号: MFCD03408002
• PubChem SID: 162039542
• PubChem CID: 2758823

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8439468
• LogD (pH = 7.4): -0.75355387
• Log P: 1.3298575
• 摩尔折射率: 81.351 cm^3
• 极化性: 30.45044 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true