2,5-dioxo-6-(pyridin-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 564401
• 分子式: C15H10N4O2
• 平均质量: 278.2655
• 单一同位素质量: 278.08037558
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cnccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cccnc1
• InChI: InChI=1S/C15H10N4O2/c16-7-11-6-12-13(18-14(11)20)3-5-19(15(12)21)9-10-2-1-4-17-8-10/h1-6,8H,9H2,(H,18,20)
• InChIKey: CUMIOYANHRUEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-(pyridin-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-(pyridin-3-ylmethyl)-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(pyridin-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54459006
• LogD (pH = 7.4): -0.48722094
• Log P: -0.47253534
• 摩尔折射率: 77.119 cm^3
• 极化性: 27.946337 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: -1.35
• LOG S: -0.35
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 2