N5-[1-(2-chlorophenyl)ethyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 581481
• 分子式: C15H17ClN6O2
• 平均质量: 348.78748
• 单一同位素质量: 348.11015149
• SMILES: c12c(nc(c(n1)NC(c1c(Cl)cccc1)C)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NC(c1ccccc1Cl)C
• InChI: InChI=1S/C15H17ClN6O2/c1-9(10-5-3-4-6-11(10)16)18-13-12(17-7-8-23-2)19-14-15(20-13)22-24-21-14/h3-6,9H,7-8H2,1-2H3,(H,17,19,21)(H,18,20,22)
• InChIKey: RBQWIMJVRSKSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[1-(2-chlorophenyl)ethyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[1-(2-chlorophenyl)ethyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[1-(2-chlorophenyl)ethyl]-N'-(2-methoxyethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.133724
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3704994
• LogD (pH = 7.4): 2.370521
• Log P: 2.3705213
• 摩尔折射率: 96.8609 cm^3
• 极化性: 33.6042 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.9
• LOG S: -4.05
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6