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

• ChemBase编号: 643280
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c12nc(c(nc1non2)NCCC1N(CCC1)C)N1CCSCC1
• Canonical SMILES: CN1CCCC1CCNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C15H23N7OS/c1-21-6-2-3-11(21)4-5-16-14-15(22-7-9-24-10-8-22)18-13-12(17-14)19-23-20-13/h11H,2-10H2,1H3,(H,16,17,19)
• InChIKey: KYHQLOGAPPWLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.281858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0920548
• LogD (pH = 7.4): -0.627809
• Log P: 1.2129973
• 摩尔折射率: 101.6718 cm^3
• 极化性: 35.578693 Å^3
• 极化表面积: 83.21 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: 4.4
• LOG S: -2.84
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5