N,N-dimethyl-2-(4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-1-yl)acetamide

• ChemBase编号: 850870
• 分子式: C17H22N8O2S
• 平均质量: 402.47398
• 单一同位素质量: 402.15864298
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C17H22N8O2S/c1-23(2)13(26)11-24-5-7-25(8-6-24)17-16(18-10-12-4-3-9-28-12)19-14-15(20-17)22-27-21-14/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19,21)
• InChIKey: AJYPIBQICUQIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.198643
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.1968533
• LogD (pH = 7.4): 0.8882756
• Log P: 0.9105367
• 摩尔折射率: 111.4688 cm^3
• 极化性: 39.09325 Å^3
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.82
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 6