1-{6-methyl-5-[5-(1,3-thiazol-4-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: 618575
• 分子式: C17H17N5O2S2
• 平均质量: 387.47918
• 单一同位素质量: 387.08236681
• SMILES: c1(nc(c2ncsc2)on1)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cscn1)C
• InChI: InChI=1S/C17H17N5O2S2/c1-10-15(16-20-17(24-21-16)13-7-26-9-19-13)12-3-4-22(14(23)8-25-2)6-11(12)5-18-10/h5,7,9H,3-4,6,8H2,1-2H3
• InChIKey: YTTNEIHSRVTKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(1,3-thiazol-4-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-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)-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): 1.9140887
• LogD (pH = 7.4): 1.9370735
• Log P: 1.9373751
• 摩尔折射率: 123.0615 cm^3
• 极化性: 39.29351 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: 0.6
• LOG S: -2.54
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4