N5,N5-dimethyl-N6-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 557890
• 分子式: C13H17N7OS
• 平均质量: 319.38538
• 单一同位素质量: 319.1215292
• SMILES: c12nc(c(nc1non2)NCc1nc(sc1)C(C)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1csc(n1)C(C)C)C
• InChI: InChI=1S/C13H17N7OS/c1-7(2)13-15-8(6-22-13)5-14-11-12(20(3)4)17-10-9(16-11)18-21-19-10/h6-7H,5H2,1-4H3,(H,14,16,18)
• InChIKey: OVSXSNVFYSNMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-dimethyl-N6-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.85
• LOG S: -3.77
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.1383915
• LogD (pH = 7.4): 2.1389868
• Log P: 2.1389945
• 摩尔折射率: 89.1569 cm^3
• 极化性: 30.597239 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.787104
• 质子受体: 7
• 质子供体: 1