N-[1-(pyridin-4-yl)propyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 753989
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1c2c(nc(c1N1CCSCC1)NC(c1ccncc1)CC)non2
• Canonical SMILES: CCC(c1ccncc1)Nc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C16H19N7OS/c1-2-12(11-3-5-17-6-4-11)18-15-16(23-7-9-25-10-8-23)20-14-13(19-15)21-24-22-14/h3-6,12H,2,7-10H2,1H3,(H,18,19,21)
• InChIKey: XXRGHLVNHKDSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[1-(pyridin-4-yl)propyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[1-(4-pyridinyl)propyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.036507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0065112
• LogD (pH = 7.4): 2.113131
• Log P: 2.1147268
• 摩尔折射率: 102.9746 cm^3
• 极化性: 36.101 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.94
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4