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

• ChemBase编号: 864651
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(CC1)CCNC(=O)C)non2
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H25N7O2/c1-12(25)18-7-4-13-5-10-24(11-6-13)17-16(23-8-2-3-9-23)19-14-15(20-17)22-26-21-14/h13H,2-11H2,1H3,(H,18,25)
• InChIKey: MNHUSURWOVXISR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.205973
• LogD (pH = 7.4): 1.205973
• Log P: 1.205973
• 摩尔折射率: 102.3134 cm^3
• 极化性: 35.919403 Å^3
• 极化表面积: 100.28 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: 3.26
• LOG S: -3.76
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5