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

• ChemBase编号: 417279
• 分子式: C15H15N7OS2
• 平均质量: 373.4559
• 单一同位素质量: 373.07795014
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(c1nc2nonc2nc1NCc1cccs1)C
• InChI: InChI=1S/C15H15N7OS2/c1-9-17-10(8-25-9)7-22(2)15-14(16-6-11-4-3-5-24-11)18-12-13(19-15)21-23-20-12/h3-5,8H,6-7H2,1-2H3,(H,16,18,20)
• InChIKey: DUFCDWGQGGRYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-methyl-N5-[(2-methyl-1,3-thiazol-4-yl)methyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-methyl-N5-[(2-methyl-1,3-thiazol-4-yl)methyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-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: 16.196741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5318422
• LogD (pH = 7.4): 2.5328145
• Log P: 2.532827
• 摩尔折射率: 101.458 cm^3
• 极化性: 35.18697 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.71
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6