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

• ChemBase编号: 515710
• 分子式: C19H21N7O2S
• 平均质量: 411.48074
• 单一同位素质量: 411.14774395
• SMILES: n1c2c(nc(c1N1CC(C(=O)c3cnccc3)CCC1)N1CCSCC1)non2
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H21N7O2S/c27-15(13-3-1-5-20-11-13)14-4-2-6-26(12-14)19-18(25-7-9-29-10-8-25)21-16-17(22-19)24-28-23-16/h1,3,5,11,14H,2,4,6-10,12H2
• InChIKey: XYUSZNUGUQQNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridine-3-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[3-(pyridine-3-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 3-pyridinyl{1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.718382
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.062196
• LogD (pH = 7.4): 2.069584
• Log P: 2.069679
• 摩尔折射率: 115.699 cm^3
• 极化性: 40.98221 Å^3
• 极化表面积: 101.14 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: 0
• Log P: 4.18
• LOG S: -3.23
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4