N,N-dimethyl-6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 411176
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(nc2c(nc1N(C)C)non2)N1C(c2nccs2)CCCC1
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1c1nccs1)C
• InChI: InChI=1S/C14H17N7OS/c1-20(2)12-13(17-11-10(16-12)18-22-19-11)21-7-4-3-5-9(21)14-15-6-8-23-14/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: TXUQMJGOHVWQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N,N-dimethyl-6-[2-(1,3-thiazol-2-yl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.461525
• LogD (pH = 7.4): 2.4616883
• Log P: 2.4616902
• 摩尔折射率: 91.4861 cm^3
• 极化性: 31.792185 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.74
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2