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

• ChemBase编号: 668835
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(Cc1n(ccn1)CC)C)non2
• Canonical SMILES: CCn1ccnc1CN(c1nc2nonc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C17H24N8O/c1-3-24-11-8-18-13(24)12-23(2)16-17(25-9-6-4-5-7-10-25)20-15-14(19-16)21-26-22-15/h8,11H,3-7,9-10,12H2,1-2H3
• InChIKey: NGTYLLJBRWMDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-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): 1.9625679
• LogD (pH = 7.4): 2.4808207
• Log P: 2.4975238
• 摩尔折射率: 103.7335 cm^3
• 极化性: 36.208843 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.05
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4