N-(2-methoxyethyl)-6-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 510325
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c2c(nc(c1N1C(CCc3ncccc3)CCCC1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H25N7O2/c1-27-13-11-21-18-19(23-17-16(22-18)24-28-25-17)26-12-5-3-7-15(26)9-8-14-6-2-4-10-20-14/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3,(H,21,22,24)
• InChIKey: VKTRJBTXTSBLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-6-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-methoxyethyl)-6-{2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.886297
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.96157
• LogD (pH = 7.4): 2.278527
• Log P: 2.284774
• 摩尔折射率: 110.4596 cm^3
• 极化性: 39.187717 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.31
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7