N-({1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 460990
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c2c(nc(c1N1CC(CNC(=O)C)CCC1)N1CCCCCC1)non2
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C18H27N7O2/c1-13(26)19-11-14-7-6-10-25(12-14)18-17(24-8-4-2-3-5-9-24)20-15-16(21-18)23-27-22-15/h14H,2-12H2,1H3,(H,19,26)
• InChIKey: HGLBWTIHTZRVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.412253
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7700521
• LogD (pH = 7.4): 1.7700522
• Log P: 1.7700522
• 摩尔折射率: 106.7386 cm^3
• 极化性: 37.748768 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 3.85
• LOG S: -3.41
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4