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

• ChemBase编号: 583194
• 分子式: C21H21N7O2S
• 平均质量: 435.50214
• 单一同位素质量: 435.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C21H21N7O2S/c1-14(29)15-4-6-16(7-5-15)27-8-10-28(11-9-27)21-20(22-13-17-3-2-12-31-17)23-18-19(24-21)26-30-25-18/h2-7,12H,8-11,13H2,1H3,(H,22,23,25)
• InChIKey: CNXQFAHETLWREJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.042679
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.2408571
• LogD (pH = 7.4): 3.240911
• Log P: 3.2409115
• 摩尔折射率: 124.6699 cm^3
• 极化性: 43.40164 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.01
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6