5-{3-[3-methyl-7-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

• ChemBase编号: 852358
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(nc(on1)C1NC(=O)CC1)c1c2c(CN(c3nc(ncc3)C)CC2)cnc1C
• Canonical SMILES: O=C1CCC(N1)c1onc(n1)c1c(C)ncc2c1CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C20H21N7O2/c1-11-18(19-25-20(29-26-19)15-3-4-17(28)24-15)14-6-8-27(10-13(14)9-22-11)16-5-7-21-12(2)23-16/h5,7,9,15H,3-4,6,8,10H2,1-2H3,(H,24,28)
• InChIKey: DBWWOMLWDHTDKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8770331
• LogD (pH = 7.4): 1.7870524
• Log P: 1.8205326
• 摩尔折射率: 118.3576 cm^3
• 极化性: 39.89091 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.22
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3