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

• ChemBase编号: 576769
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(nc2c(nc1N1CCSCC1)non2)N1C(c2ncccc2)CCC1
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N7OS/c1-2-6-18-12(4-1)13-5-3-7-24(13)17-16(23-8-10-26-11-9-23)19-14-15(20-17)22-25-21-14/h1-2,4,6,13H,3,5,7-11H2
• InChIKey: ONTJQRZIVJGUOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4958093
• LogD (pH = 7.4): 2.5099373
• Log P: 2.5101206
• 摩尔折射率: 105.0307 cm^3
• 极化性: 37.21776 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.89
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3