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

• ChemBase编号: 344970
• 分子式: C13H17N7OS
• 平均质量: 319.38538
• 单一同位素质量: 319.1215292
• SMILES: c12nc(c(nc1non2)NC(c1nc(sc1C)C)C)N(C)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1nc2nonc2nc1N(C)C)C)C
• InChI: InChI=1S/C13H17N7OS/c1-6(9-7(2)22-8(3)15-9)14-12-13(20(4)5)17-11-10(16-12)18-21-19-11/h6H,1-5H3,(H,14,16,18)
• InChIKey: HKXKMTDMPWHKFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298048
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1067731
• LogD (pH = 7.4): 2.1100554
• Log P: 2.1100974
• 摩尔折射率: 89.5057 cm^3
• 极化性: 30.5213 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.87
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3