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

• ChemBase编号: 370833
• 分子式: C16H15N7OS
• 平均质量: 353.4016
• 单一同位素质量: 353.10587914
• SMILES: c12c(nc(c(n1)NCCc1ncccc1)NCc1sccc1)non2
• Canonical SMILES: c1ccc(nc1)CCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H15N7OS/c1-2-7-17-11(4-1)6-8-18-13-14(19-10-12-5-3-9-25-12)21-16-15(20-13)22-24-23-16/h1-5,7,9H,6,8,10H2,(H,18,20,22)(H,19,21,23)
• InChIKey: SFCVVJRQIIATSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.30469
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8874997
• LogD (pH = 7.4): 2.1307447
• Log P: 2.1350439
• 摩尔折射率: 100.1166 cm^3
• 极化性: 34.602135 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: 4.26
• LOG S: -4.87
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7