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

• ChemBase编号: 394198
• 分子式: C14H11N5O2S
• 平均质量: 313.33444
• 单一同位素质量: 313.06334562
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C14H11N5O2S/c1-2-11-17-18-12(22-11)7-19-4-3-10-9(14(19)21)5-8(6-15)13(20)16-10/h3-5H,2,7H2,1H3,(H,16,20)
• InChIKey: WZZCYYSNAWKGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(5-ethyl-1,3,4-thiadiazol-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: 8.840343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5832273
• LogD (pH = 7.4): -0.5967335
• Log P: -0.5830498
• 摩尔折射率: 83.0017 cm^3
• 极化性: 29.462383 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.1
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 3