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

• ChemBase编号: 841386
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c12nc(c(nc1non2)NCc1c(n(nc1C)CC)C)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CNc1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C14H20N8O/c1-6-22-9(3)10(8(2)18-22)7-15-13-14(21(4)5)17-12-11(16-13)19-23-20-12/h6-7H2,1-5H3,(H,15,16,19)
• InChIKey: FTTDLMYEEPFSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.582216
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1457974
• LogD (pH = 7.4): 1.1477178
• Log P: 1.1477424
• 摩尔折射率: 104.2218 cm^3
• 极化性: 31.274292 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.0
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 3