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

• ChemBase编号: 716268
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1c2c(nc(c1N1CC(OCc3ncccc3)CCC1)N1CCSCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H23N7O2S/c1-2-6-20-14(4-1)13-27-15-5-3-7-26(12-15)19-18(25-8-10-29-11-9-25)21-16-17(22-19)24-28-23-16/h1-2,4,6,15H,3,5,7-13H2
• InChIKey: YNVKMPRZIFNYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[3-(2-pyridinylmethoxy)-1-piperidinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3028164
• LogD (pH = 7.4): 2.3108525
• Log P: 2.310956
• 摩尔折射率: 115.9991 cm^3
• 极化性: 41.60773 Å^3
• 极化表面积: 93.3 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: 4.17
• LOG S: -4.43
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5