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

• ChemBase编号: 318209
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(Cc1n(ccn1)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)Cc1nccn1C
• InChI: InChI=1S/C16H22N8O/c1-22-10-7-17-12(22)11-23(2)15-16(24-8-5-3-4-6-9-24)19-14-13(18-15)20-25-21-14/h7,10H,3-6,8-9,11H2,1-2H3
• InChIKey: BBTMSVXOQZYBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl][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): 1.5913218
• LogD (pH = 7.4): 2.1229966
• Log P: 2.1407158
• 摩尔折射率: 98.9849 cm^3
• 极化性: 34.37815 Å^3
• 极化表面积: 89.0 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: 4.05
• LOG S: -3.06
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4