6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 513183
• 分子式: C18H21N9OS
• 平均质量: 411.48404
• 单一同位素质量: 411.15897734
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H21N9OS/c1-25-5-4-19-14(25)12-26-6-8-27(9-7-26)18-17(20-11-13-3-2-10-29-13)21-15-16(22-18)24-28-23-15/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: YPRFDFYNUGXCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.198643
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.9346135
• LogD (pH = 7.4): 1.665924
• Log P: 1.6949894
• 摩尔折射率: 115.5597 cm^3
• 极化性: 40.494205 Å^3
• 极化表面积: 101.03 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: 8
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.08
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 6