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

• ChemBase编号: 409505
• 分子式: C14H13N7OS2
• 平均质量: 359.42932
• 单一同位素质量: 359.06230007
• SMILES: c12c(nc(c(n1)NCCc1ncsc1)NCc1sccc1)non2
• Canonical SMILES: C(Nc1nc2nonc2nc1NCc1cccs1)Cc1cscn1
• InChI: InChI=1S/C14H13N7OS2/c1-2-10(24-5-1)6-16-12-11(15-4-3-9-7-23-8-17-9)18-13-14(19-12)21-22-20-13/h1-2,5,7-8H,3-4,6H2,(H,15,18,20)(H,16,19,21)
• InChIKey: CSSILGKHGRHGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.304657
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0110848
• LogD (pH = 7.4): 2.0115037
• Log P: 2.0115092
• 摩尔折射率: 97.4819 cm^3
• 极化性: 33.36534 Å^3
• 极化表面积: 101.65 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: 4.1
• LOG S: -4.71
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7