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

• ChemBase编号: 655381
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: n1c2c(nc(c1N(C)C)N(CCc1c([nH]nc1C)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C14H20N8O/c1-8-10(9(2)18-17-8)6-7-22(5)14-13(21(3)4)15-11-12(16-14)20-23-19-11/h6-7H2,1-5H3,(H,17,18)
• InChIKey: NLNWWXXUFJBYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-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: 16.273823
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5875206
• LogD (pH = 7.4): 1.591139
• Log P: 1.5911853
• 摩尔折射率: 93.247 cm^3
• 极化性: 31.27967 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: 3.09
• LOG S: -3.4
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4