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

• ChemBase编号: 826638
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C15H19N7O2S/c23-8-7-21-3-5-22(6-4-21)15-14(16-10-11-2-1-9-25-11)17-12-13(18-15)20-24-19-12/h1-2,9,23H,3-8,10H2,(H,16,17,19)
• InChIKey: WFPOWMAFOIYJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.496882
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.51477444
• LogD (pH = 7.4): 0.92166984
• Log P: 1.1020418
• 摩尔折射率: 100.0609 cm^3
• 极化性: 34.81967 Å^3
• 极化表面积: 103.44 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: 2
• Log P: 2.37
• LOG S: -2.76
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 6