6-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 413580
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: n12c(sc(n2)CC)nc(cc1=O)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H13N5O2S/c1-2-13-19-21-14(22)8-10(18-16(21)24-13)9-20-7-5-12-11(15(20)23)4-3-6-17-12/h3-8H,2,9H2,1H3
• InChIKey: ONUSQBSDBZSKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,6-naphthyridin-5-one
• 别名: 6-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7071327
• LogD (pH = 7.4): 1.7100681
• Log P: 1.7101057
• 摩尔折射率: 91.9998 cm^3
• 极化性: 33.896576 Å^3
• 极化表面积: 78.23 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 3