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

• ChemBase编号: 377438
• 分子式: C15H12N4O2S
• 平均质量: 312.34638
• 单一同位素质量: 312.06809664
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C15H12N4O2S/c1-2-10-8-22-13(17-10)7-19-4-3-12-11(15(19)21)5-9(6-16)14(20)18-12/h3-5,8H,2,7H2,1H3,(H,18,20)
• InChIKey: FIOWPJLZAQPQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30761525
• LogD (pH = 7.4): 0.29530343
• Log P: 0.30900234
• 摩尔折射率: 83.0297 cm^3
• 极化性: 30.273115 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: 0.41
• LOG S: -2.09
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3