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

• ChemBase编号: 344236
• 分子式: C17H20N8OS
• 平均质量: 384.4587
• 单一同位素质量: 384.1480783
• SMILES: n1c2c(nc(c1N(Cc1n(ccn1)C)C(C)C)NCc1sccc1)non2
• Canonical SMILES: CC(N(c1nc2nonc2nc1NCc1cccs1)Cc1nccn1C)C
• InChI: InChI=1S/C17H20N8OS/c1-11(2)25(10-13-18-6-7-24(13)3)17-16(19-9-12-5-4-8-27-12)20-14-15(21-17)23-26-22-14/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: WRNYLXUGMFBIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.158163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0721424
• LogD (pH = 7.4): 2.603554
• Log P: 2.6212528
• 摩尔折射率: 108.677 cm^3
• 极化性: 37.848423 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.6
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6