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

• ChemBase编号: 392283
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1c2c(nc(c1N1CCSCC1)N(Cc1c(cncc1)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCSCC1)Cc1ccncc1C
• InChI: InChI=1S/C16H19N7OS/c1-11-9-17-4-3-12(11)10-22(2)15-16(23-5-7-25-8-6-23)19-14-13(18-15)20-24-21-14/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: WKHFDSHXZWYXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-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): 2.0486956
• LogD (pH = 7.4): 2.3189592
• Log P: 2.3243163
• 摩尔折射率: 103.3078 cm^3
• 极化性: 36.02741 Å^3
• 极化表面积: 84.07 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: 0
• Log P: 4.05
• LOG S: -3.24
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4