N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 336419
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)NC(Cn1nc(cc1C)C)C)non2
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C16H22N8OS/c1-10-8-12(3)24(20-10)9-11(2)17-15-16(23-4-6-26-7-5-23)19-14-13(18-15)21-25-22-14/h8,11H,4-7,9H2,1-3H3,(H,17,18,21)
• InChIKey: SFMJWHGZCDAETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.662848
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6429553
• LogD (pH = 7.4): 1.6458787
• Log P: 1.645916
• 摩尔折射率: 118.7285 cm^3
• 极化性: 37.289585 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5