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

• ChemBase编号: 772802
• 分子式: C19H20N8OS
• 平均质量: 408.4801
• 单一同位素质量: 408.1480783
• SMILES: n1c2c(nc(c1N1CCSCC1)NC(Cn1cncc1)c1ccccc1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H20N8OS/c1-2-4-14(5-3-1)15(12-26-7-6-20-13-26)21-18-19(27-8-10-29-11-9-27)23-17-16(22-18)24-28-25-17/h1-7,13,15H,8-12H2,(H,21,22,24)
• InChIKey: NFPQOLSWOXSCHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22851
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8288432
• LogD (pH = 7.4): 2.2932484
• Log P: 2.3599956
• 摩尔折射率: 117.7994 cm^3
• 极化性: 41.48126 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: 4.31
• LOG S: -4.05
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6