6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 715178
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C16H14N4O2S/c1-3-12-14(23-9(2)18-12)8-20-5-4-13-11(16(20)22)6-10(7-17)15(21)19-13/h4-6H,3,8H2,1-2H3,(H,19,21)
• InChIKey: DKRKUYUAOHPUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48981673
• LogD (pH = 7.4): 0.47764042
• Log P: 0.49134004
• 摩尔折射率: 87.9275 cm^3
• 极化性: 32.02346 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.17
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3