6-(azepan-1-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 710528
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12nc(c(nc1non2)NCc1c(n(nc1C)CC)C)N1CCCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNc1nc2nonc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C18H26N8O/c1-4-26-13(3)14(12(2)22-26)11-19-17-18(25-9-7-5-6-8-10-25)21-16-15(20-17)23-27-24-16/h4-11H2,1-3H3,(H,19,20,23)
• InChIKey: VRJKDLJKGRJNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.54609
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4407318
• LogD (pH = 7.4): 2.4426527
• Log P: 2.4426773
• 摩尔折射率: 120.9648 cm^3
• 极化性: 37.880867 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: 4.91
• LOG S: -5.17
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4