1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 509007
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc(on1)c1cnccc1)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-17(18-22-19(26-23-18)13-4-3-6-20-8-13)15-5-7-24(16(25)11-27-2)10-14(15)9-21-12/h3-4,6,8-9H,5,7,10-11H2,1-2H3
• InChIKey: CZKTXNIKHIACSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 6-methyl-2-[(methylthio)acetyl]-5-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7344898
• LogD (pH = 7.4): 1.761825
• Log P: 1.7621824
• 摩尔折射率: 126.0682 cm^3
• 极化性: 40.56253 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4