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

• ChemBase编号: 464850
• 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(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nc2nonc2nc1NCc1cccs1)C
• InChI: InChI=1S/C16H18N8OS/c1-3-24-7-6-17-12(24)10-23(2)16-15(18-9-11-5-4-8-26-11)19-13-14(20-16)22-25-21-13/h4-8H,3,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: ITPJDFXHNJEANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.190187
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6697218
• LogD (pH = 7.4): 2.1879745
• Log P: 2.2046778
• 摩尔折射率: 104.2582 cm^3
• 极化性: 36.020176 Å^3
• 极化表面积: 97.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.37
• 极化表面积: 97.79 Å^2