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

• ChemBase编号: 510710
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1c2c(nc(c1N1CCSCC1)N(CCC1CCOCC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCSCC1)CCC1CCOCC1
• InChI: InChI=1S/C16H24N6O2S/c1-21(5-2-12-3-8-23-9-4-12)15-16(22-6-10-25-11-7-22)18-14-13(17-15)19-24-20-14/h12H,2-11H2,1H3
• InChIKey: TULZKTIESOIWRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0924962
• LogD (pH = 7.4): 2.0924962
• Log P: 2.0924962
• 摩尔折射率: 103.7824 cm^3
• 极化性: 36.60924 Å^3
• 极化表面积: 80.41 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: 0
• Log P: 4.11
• LOG S: -3.42
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5