6-(3-methoxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 667505
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1c2c(nc(c1N1CC(OC)CCC1)NCc1sccc1)non2
• Canonical SMILES: COC1CCCN(C1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C15H18N6O2S/c1-22-10-4-2-6-21(9-10)15-14(16-8-11-5-3-7-24-11)17-12-13(18-15)20-23-19-12/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,16,17,19)
• InChIKey: WGBBVRZUOMNELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(3-methoxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(3-methoxy-1-piperidinyl)-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.198484
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3636134
• LogD (pH = 7.4): 2.3636134
• Log P: 2.3636134
• 摩尔折射率: 95.9732 cm^3
• 极化性: 33.359337 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.38
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4