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

• ChemBase编号: 669814
• 分子式: C17H10N4O2S2
• 平均质量: 366.4169
• 单一同位素质量: 366.02451758
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(sc1)c1sccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H10N4O2S2/c18-7-10-6-12-13(20-15(10)22)3-4-21(17(12)23)8-11-9-25-16(19-11)14-2-1-5-24-14/h1-6,9H,8H2,(H,20,22)
• InChIKey: XBJVKRPOYQWGRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2868888
• LogD (pH = 7.4): 1.2736337
• Log P: 1.28732
• 摩尔折射率: 105.9536 cm^3
• 极化性: 35.612743 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: 0.77
• LOG S: -2.79
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3