methyl 4-{4-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}benzoate

• ChemBase编号: 557660
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n1c2c(nc(c1N1CCN(c3ccc(C(=O)OC)cc3)CC1)N(C)C)non2
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C18H21N7O3/c1-23(2)16-17(20-15-14(19-16)21-28-22-15)25-10-8-24(9-11-25)13-6-4-12(5-7-13)18(26)27-3/h4-7H,8-11H2,1-3H3
• InChIKey: YNGNMXBQZKLBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.6846347
• LogD (pH = 7.4): 2.684652
• Log P: 2.6846523
• 摩尔折射率: 109.0247 cm^3
• 极化性: 37.710133 Å^3
• 极化表面积: 100.72 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: 4.3
• LOG S: -3.96
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3