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

• ChemBase编号: 487125
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(nc(on1)CNC(=O)C)c1c2c(CN(c3ncc(cn3)CC)CC2)cnc1C
• Canonical SMILES: CCc1cnc(nc1)N1CCc2c(C1)cnc(c2c1noc(n1)CNC(=O)C)C
• InChI: InChI=1S/C20H23N7O2/c1-4-14-7-23-20(24-8-14)27-6-5-16-15(11-27)9-21-12(2)18(16)19-25-17(29-26-19)10-22-13(3)28/h7-9H,4-6,10-11H2,1-3H3,(H,22,28)
• InChIKey: MKNVEWKCUMHGII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.57233
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6893626
• LogD (pH = 7.4): 1.8233771
• Log P: 1.8254033
• 摩尔折射率: 120.3673 cm^3
• 极化性: 40.613018 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: 0.73
• LOG S: -2.69
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5