N5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 316645
• 分子式: C16H17FN8O
• 平均质量: 356.3575832
• 单一同位素质量: 356.15093542
• SMILES: n1c2c(nc(c1N(C)C)N(CCc1nc3c([nH]1)ccc(c3)F)C)non2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C16H17FN8O/c1-24(2)15-16(21-14-13(20-15)22-26-23-14)25(3)7-6-12-18-10-5-4-9(17)8-11(10)19-12/h4-5,8H,6-7H2,1-3H3,(H,18,19)
• InChIKey: FDPADNSYFNEAJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7909794
• LogD (pH = 7.4): 2.387565
• Log P: 2.406548
• 摩尔折射率: 98.2167 cm^3
• 极化性: 34.90619 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.17
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4