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

• ChemBase编号: 317313
• 分子式: C19H12N4O2S
• 平均质量: 360.38918
• 单一同位素质量: 360.06809664
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(cc1)c1ncccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H12N4O2S/c20-10-12-9-14-15(22-18(12)24)6-8-23(19(14)25)11-13-4-5-17(26-13)16-3-1-2-7-21-16/h1-9H,11H2,(H,22,24)
• InChIKey: JFFSBXHYHFOHQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.84038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.467203
• LogD (pH = 7.4): 1.4564105
• Log P: 1.4701278
• 摩尔折射率: 98.5572 cm^3
• 极化性: 37.539433 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: 0.38
• LOG S: -2.42
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3