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

• ChemBase编号: 576031
• 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(c3cnccc3)O)CC1)non2
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C21H27N7O2/c29-17(16-6-5-9-22-14-16)15-7-12-28(13-8-15)21-20(27-10-3-1-2-4-11-27)23-18-19(24-21)26-30-25-18/h5-6,9,14-15,17,29H,1-4,7-8,10-13H2
• InChIKey: QDIRZYRXJMVBKK-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-3-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-3-yl)methanol
• 别名: {1-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983946
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.5259197
• LogD (pH = 7.4): 2.582317
• Log P: 2.5830984
• 摩尔折射率: 117.862 cm^3
• 极化性: 42.134678 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: -4.35
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 4