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

• ChemBase编号: 582443
• 分子式: C15H16N8OS
• 平均质量: 356.40554
• 单一同位素质量: 356.11677817
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)Cc1nccn1C
• InChI: InChI=1S/C15H16N8OS/c1-22-6-5-16-11(22)9-23(2)15-14(17-8-10-4-3-7-25-10)18-12-13(19-15)21-24-20-12/h3-7H,8-9H2,1-2H3,(H,17,18,20)
• InChIKey: DJKLFCCQUJUJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-methyl-N5-[(1-methyl-1H-imidazol-2-yl)methyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-methyl-N5-[(1-methylimidazol-2-yl)methyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-methyl-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: 16.19019
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2984759
• LogD (pH = 7.4): 1.8301505
• Log P: 1.8478699
• 摩尔折射率: 99.5096 cm^3
• 极化性: 34.193874 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: 3.33
• LOG S: -4.32
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6