N5,N5-dimethyl-N6-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 720649
• 分子式: C12H16N8OS
• 平均质量: 320.37344
• 单一同位素质量: 320.11677817
• SMILES: c12nc(c(nc1non2)NCCSc1n(ccn1)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCCSc1nccn1C)C
• InChI: InChI=1S/C12H16N8OS/c1-19(2)11-10(15-8-9(16-11)18-21-17-8)13-5-7-22-12-14-4-6-20(12)3/h4,6H,5,7H2,1-3H3,(H,13,15,17)
• InChIKey: BTUVQXDRYVSVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-dimethyl-N6-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5,N5-dimethyl-N6-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N,N-dimethyl-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.806408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0897362
• LogD (pH = 7.4): 1.2644919
• Log P: 1.2673784
• 摩尔折射率: 90.5919 cm^3
• 极化性: 30.8508 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.74
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5