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

• ChemBase编号: 327915
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CC1CCOCC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)CC1CCOCC1
• InChI: InChI=1S/C17H26N6O2/c1-22(12-13-6-10-24-11-7-13)16-17(23-8-4-2-3-5-9-23)19-15-14(18-16)20-25-21-15/h13H,2-12H2,1H3
• InChIKey: DCYPFAQIVKPHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-methyl-N-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-methyl-N-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6596572
• LogD (pH = 7.4): 2.6596572
• Log P: 2.6596572
• 摩尔折射率: 100.4873 cm^3
• 极化性: 35.373013 Å^3
• 极化表面积: 80.41 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.81
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4