N5-[(5-chlorothiophen-2-yl)methyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 469442
• 分子式: C13H15ClN6O2S
• 平均质量: 354.8152
• 单一同位素质量: 354.06657243
• SMILES: c12c(nc(c(n1)NCc1sc(cc1)Cl)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCc1ccc(s1)Cl
• InChI: InChI=1S/C13H15ClN6O2S/c1-21-6-2-5-15-10-11(16-7-8-3-4-9(14)23-8)18-13-12(17-10)19-22-20-13/h3-4H,2,5-7H2,1H3,(H,15,17,19)(H,16,18,20)
• InChIKey: QBTXCYZOXZVGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(5-chlorothiophen-2-yl)methyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(5-chlorothiophen-2-yl)methyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(5-chloro-2-thienyl)methyl]-N'-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.306063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0927684
• LogD (pH = 7.4): 2.0927832
• Log P: 2.0927835
• 摩尔折射率: 93.3573 cm^3
• 极化性: 32.421288 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.49
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7