N-(2-{3-[3-methyl-7-(pyrazin-2-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide

• ChemBase编号: 675120
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc(on1)CCNC(=O)C)c1c2c(CN(c3nccnc3)CC2)cnc1C
• Canonical SMILES: CC(=O)NCCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1cnccn1
• InChI: InChI=1S/C19H21N7O2/c1-12-18(19-24-17(28-25-19)3-5-21-13(2)27)15-4-8-26(11-14(15)9-23-12)16-10-20-6-7-22-16/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,21,27)
• InChIKey: JLQWOUDLBYHNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[3-methyl-7-(pyrazin-2-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{3-[3-methyl-7-(pyrazin-2-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide
• 别名: N-(2-{3-[3-methyl-7-(2-pyrazinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.174369
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46620247
• LogD (pH = 7.4): 0.5995306
• Log P: 0.6015471
• 摩尔折射率: 114.8139 cm^3
• 极化性: 38.851246 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.88
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5