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

• ChemBase编号: 862079
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(C(c3ncccc3)O)CC1)non2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C21H27N7O2/c29-17(16-7-3-4-10-22-16)15-8-13-28(14-9-15)21-20(27-11-5-1-2-6-12-27)23-18-19(24-21)26-30-25-18/h3-4,7,10,15,17,29H,1-2,5-6,8-9,11-14H2
• InChIKey: MKJVLFJVJAQSBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.7673955
• LogD (pH = 7.4): 2.8160987
• Log P: 2.8167596
• 摩尔折射率: 117.4149 cm^3
• 极化性: 42.13584 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 4.31
• LOG S: -4.54
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 4