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

• ChemBase编号: 484611
• 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)Cc1sc(nc1C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H12N4O2S/c1-8-13(22-9(2)17-8)7-19-4-3-12-11(15(19)21)5-10(6-16)14(20)18-12/h3-5H,7H2,1-2H3,(H,18,20)
• InChIKey: NWRUPGFMSDRIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(2,4-dimethyl-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): -0.21096313
• LogD (pH = 7.4): -0.2228985
• Log P: -0.20919581
• 摩尔折射率: 83.3006 cm^3
• 极化性: 30.1946 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 2