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

• ChemBase编号: 441662
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(nc1C)CCC
• Canonical SMILES: Cc1nc(sc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CCC
• InChI: InChI=1S/C17H16N4O2S/c1-3-4-15-19-10(2)14(24-15)9-21-6-5-13-12(17(21)23)7-11(8-18)16(22)20-13/h5-7H,3-4,9H2,1-2H3,(H,20,22)
• InChIKey: YUZFOUILYBXPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methyl-2-propyl-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-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(4-methyl-2-propyl-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): 0.93455213
• LogD (pH = 7.4): 0.9222112
• Log P: 0.9359087
• 摩尔折射率: 92.5285 cm^3
• 极化性: 33.854195 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 4