N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 354754
• 分子式: C15H13N7OS2
• 平均质量: 371.44002
• 单一同位素质量: 371.06230007
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)c1sccc1)non2
• Canonical SMILES: c1csc(c1)c1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H13N7OS2/c1-2-10(24-5-1)15-18-9(7-25-15)6-16-11-12(17-8-3-4-8)20-14-13(19-11)21-23-22-14/h1-2,5,7-8H,3-4,6H2,(H,16,19,21)(H,17,20,22)
• InChIKey: UNKPHDCGEMPVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 15.826538
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4045818
• LogD (pH = 7.4): 2.4046242
• Log P: 2.4046247
• 摩尔折射率: 110.4827 cm^3
• 极化性: 35.22117 Å^3
• 极化表面积: 101.65 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: 6
• 质子供体: 2
• Log P: 4.7
• LOG S: -4.69
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6