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

• ChemBase编号: 383074
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1ncccc1C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1ncccc1C
• InChI: InChI=1S/C17H14N4O2/c1-11-3-2-6-19-14(11)4-7-21-8-5-15-13(17(21)23)9-12(10-18)16(22)20-15/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,22)
• InChIKey: DLICDLIIWSAHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methylpyridin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-methylpyridin-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(3-methylpyridin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22817905
• LogD (pH = 7.4): 0.34374824
• Log P: 0.35937068
• 摩尔折射率: 86.3374 cm^3
• 极化性: 31.54493 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: -0.49
• LOG S: -1.29
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3