N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 850217
• 分子式: C13H13ClN6O2S
• 平均质量: 352.79932
• 单一同位素质量: 352.05092237
• SMILES: c12nc(c(nc1non2)NCc1sc(cc1)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C13H13ClN6O2S/c14-9-2-1-8(23-9)7-15-12-13(20-3-5-21-6-4-20)17-11-10(16-12)18-22-19-11/h1-2H,3-7H2,(H,15,16,18)
• InChIKey: SWAJEONEUIEXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.18577
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4965644
• LogD (pH = 7.4): 2.4965644
• Log P: 2.4965644
• 摩尔折射率: 90.7577 cm^3
• 极化性: 31.719791 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.25
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4