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

• ChemBase编号: 778396
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nc2c(nc1N1CCCCCC1)non2)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)C(c1ccncn1)C
• InChI: InChI=1S/C17H22N8O/c1-12(13-7-8-18-11-19-13)24(2)16-17(25-9-5-3-4-6-10-25)21-15-14(20-16)22-26-23-15/h7-8,11-12H,3-6,9-10H2,1-2H3
• InChIKey: VWUOQIRPCGTSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.689047
• LogD (pH = 7.4): 2.689069
• Log P: 2.6890693
• 摩尔折射率: 102.4424 cm^3
• 极化性: 35.84215 Å^3
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.74
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 4