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

• ChemBase编号: 737348
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: n1c2c(nc(c1N1CCSCC1)N(CCCCN1CCOCC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCSCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C17H27N7O2S/c1-22(4-2-3-5-23-6-10-25-11-7-23)16-17(24-8-12-27-13-9-24)19-15-14(18-16)20-26-21-15/h2-13H2,1H3
• InChIKey: NQVNOVNIRQFFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.29701376
• LogD (pH = 7.4): 1.3349034
• Log P: 1.6815608
• 摩尔折射率: 112.4145 cm^3
• 极化性: 39.96945 Å^3
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -1.93
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 7