N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 721393
• 分子式: C18H17N7O2S2
• 平均质量: 427.50328
• 单一同位素质量: 427.08851482
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H17N7O2S2/c26-18(13-4-2-10-29-13)25-7-5-24(6-8-25)17-16(19-11-12-3-1-9-28-12)20-14-15(21-17)23-27-22-14/h1-4,9-10H,5-8,11H2,(H,19,20,22)
• InChIKey: SNPJAIPWAORNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(2-thienylcarbonyl)-1-piperazinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.198492
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.786094
• LogD (pH = 7.4): 2.786094
• Log P: 2.786094
• 摩尔折射率: 115.6002 cm^3
• 极化性: 40.142464 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.46
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5