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

• ChemBase编号: 574328
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CC1OCCOC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)CC1COCCO1
• InChI: InChI=1S/C16H24N6O3/c1-21(10-12-11-23-8-9-24-12)15-16(22-6-4-2-3-5-7-22)18-14-13(17-15)19-25-20-14/h12H,2-11H2,1H3
• InChIKey: FCABLEZYRQXLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl[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): 2.0321615
• LogD (pH = 7.4): 2.0321615
• Log P: 2.0321615
• 摩尔折射率: 96.982 cm^3
• 极化性: 34.279125 Å^3
• 极化表面积: 89.64 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: 4.0
• LOG S: -1.61
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 4