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

• ChemBase编号: 852533
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1c2c(nc(c1N1C(COC)CCCC1)NCc1sccc1)non2
• Canonical SMILES: COCC1CCCCN1c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H20N6O2S/c1-23-10-11-5-2-3-7-22(11)16-15(17-9-12-6-4-8-25-12)18-13-14(19-16)21-24-20-13/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,17,18,20)
• InChIKey: HPRXKVMZCJLPHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.182539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.808182
• LogD (pH = 7.4): 2.808182
• Log P: 2.808182
• 摩尔折射率: 100.5742 cm^3
• 极化性: 35.18531 Å^3
• 极化表面积: 89.2 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: 1
• Log P: 4.7
• LOG S: -4.43
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5