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

• ChemBase编号: 666485
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CCc1c[nH]nc1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H22N8O/c1-23(9-6-12-10-17-18-11-12)15-16(24-7-4-2-3-5-8-24)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,18)
• InChIKey: KGVQRXUUQJIYEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5550241
• LogD (pH = 7.4): 2.5551865
• Log P: 2.5551887
• 摩尔折射率: 100.2488 cm^3
• 极化性: 34.376804 Å^3
• 极化表面积: 99.86 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: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.8
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5