N5-(pyridin-3-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 655825
• 分子式: C15H13N7OS
• 平均质量: 339.37502
• 单一同位素质量: 339.09022907
• SMILES: c12c(nc(c(n1)NCc1cnccc1)NCc1sccc1)non2
• Canonical SMILES: c1ccc(cn1)CNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C15H13N7OS/c1-3-10(7-16-5-1)8-17-12-13(18-9-11-4-2-6-24-11)20-15-14(19-12)21-23-22-15/h1-7H,8-9H2,(H,17,19,21)(H,18,20,22)
• InChIKey: IAMRQPPXGXLARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(pyridin-3-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-(pyridin-3-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(3-pyridinylmethyl)-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.15415
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7439616
• LogD (pH = 7.4): 1.8155446
• Log P: 1.8165592
• 摩尔折射率: 95.9394 cm^3
• 极化性: 32.843067 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: 3.61
• LOG S: -4.33
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6