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

• ChemBase编号: 499296
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(C(c3cnccc3)O)CC1)non2
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H23N7O2S/c27-15(14-2-1-5-20-12-14)13-3-6-25(7-4-13)18-19(26-8-10-29-11-9-26)22-17-16(21-18)23-28-24-17/h1-2,5,12-13,15,27H,3-4,6-11H2
• InChIKey: NPCFJZNUKDEHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-3-yl({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl})methanol
• IUPAC传统名: pyridin-3-yl({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl})methanol
• 别名: 3-pyridinyl{1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}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): 1.5921435
• LogD (pH = 7.4): 1.6485411
• Log P: 1.6493224
• 摩尔折射率: 116.4791 cm^3
• 极化性: 41.536385 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: 3.2
• LOG S: -4.57
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 4