ethyl 1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carboxylate

• ChemBase编号: 402682
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c2c(nc(c1N1CCC(C(=O)OCC)CC1)N(C)C)non2
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C14H20N6O3/c1-4-22-14(21)9-5-7-20(8-6-9)13-12(19(2)3)15-10-11(16-13)18-23-17-10/h9H,4-8H2,1-3H3
• InChIKey: TXHJURPNQRRNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5187482
• LogD (pH = 7.4): 1.5187482
• Log P: 1.5187482
• 摩尔折射率: 88.3504 cm^3
• 极化性: 30.732985 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.76
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 2