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

• ChemBase编号: 525423
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CCn1c(ncc1)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C17H24N8O/c1-13-18-7-10-24(13)12-11-23(2)16-17(25-8-5-3-4-6-9-25)20-15-14(19-16)21-26-22-15/h7,10H,3-6,8-9,11-12H2,1-2H3
• InChIKey: KSBVJJQOEXRQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl][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): 1.2561716
• LogD (pH = 7.4): 2.0265126
• Log P: 2.267862
• 摩尔折射率: 103.575 cm^3
• 极化性: 36.136883 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: 4.5
• LOG S: -3.54
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5