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

• ChemBase编号: 465015
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1c2c(nc(c1N1CC(COC)CCC1)NCc1sccc1)non2
• Canonical SMILES: COCC1CCCN(C1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H20N6O2S/c1-23-10-11-4-2-6-22(9-11)16-15(17-8-12-5-3-7-25-12)18-13-14(19-16)21-24-20-13/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,17,18,20)
• InChIKey: MTLCNLRBSABCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(methoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[3-(methoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[3-(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: 16.209513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4083679
• LogD (pH = 7.4): 2.4083679
• Log P: 2.4083679
• 摩尔折射率: 100.9132 cm^3
• 极化性: 35.18539 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: 4.02
• LOG S: -4.93
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5