N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 673242
• 分子式: C15H20N8OS
• 平均质量: 360.4373
• 单一同位素质量: 360.1480783
• SMILES: c12nc(c(nc1non2)NCCSc1n(ccn1)C)N1CCCCC1
• Canonical SMILES: Cn1ccnc1SCCNc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C15H20N8OS/c1-22-9-5-17-15(22)25-10-6-16-13-14(23-7-3-2-4-8-23)19-12-11(18-13)20-24-21-12/h5,9H,2-4,6-8,10H2,1H3,(H,16,18,20)
• InChIKey: NNMXFRSIYLJFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.76543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9401023
• LogD (pH = 7.4): 2.1148582
• Log P: 2.1177447
• 摩尔折射率: 102.7339 cm^3
• 极化性: 35.62159 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.24
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6