6-{[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 819368
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: c12nc(c(nc1non2)NC(CCCC(O)(C)C)C)N(C)C
• Canonical SMILES: CC(Nc1nc2nonc2nc1N(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H24N6O2/c1-9(7-6-8-14(2,3)21)15-12-13(20(4)5)17-11-10(16-12)18-22-19-11/h9,21H,6-8H2,1-5H3,(H,15,16,18)
• InChIKey: XGPVZFPMDFJQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 17.779219
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7531856
• LogD (pH = 7.4): 1.7531856
• Log P: 1.7531856
• 摩尔折射率: 90.0951 cm^3
• 极化性: 31.240889 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.77
• LOG S: -3.68
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 6