N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 547637
• 分子式: C16H18N8OS
• 平均质量: 370.43212
• 单一同位素质量: 370.13242824
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc2nonc2nc1NCc1cccs1)CCn1cccn1
• InChI: InChI=1S/C16H18N8OS/c1-2-23(8-9-24-7-4-6-18-24)16-15(17-11-12-5-3-10-26-12)19-13-14(20-16)22-25-21-13/h3-7,10H,2,8-9,11H2,1H3,(H,17,19,21)
• InChIKey: ICSOOTCERFWHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-ethyl-N5-[2-(pyrazol-1-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.204525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.531281
• LogD (pH = 7.4): 2.5314114
• Log P: 2.531413
• 摩尔折射率: 115.4595 cm^3
• 极化性: 36.017025 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.22
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7