6-methyl-5-[5-(1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 611839
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nc(c2n(ncc2)C)on1)c1c2c(CN(c3ncccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccnn1C)CCN(C2)c1ccccn1
• InChI: InChI=1S/C20H19N7O/c1-13-18(19-24-20(28-25-19)16-6-9-23-26(16)2)15-7-10-27(12-14(15)11-22-13)17-5-3-4-8-21-17/h3-6,8-9,11H,7,10,12H2,1-2H3
• InChIKey: GZMLUKUDIJFKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-(2-pyridinyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7248327
• LogD (pH = 7.4): 2.6963153
• Log P: 2.7383742
• 摩尔折射率: 138.9097 cm^3
• 极化性: 39.993156 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3