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

• ChemBase编号: 385271
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCN1CCCCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCN1CCCCCC1
• InChI: InChI=1S/C17H20N4O2/c18-12-13-11-14-15(19-16(13)22)5-8-21(17(14)23)10-9-20-6-3-1-2-4-7-20/h5,8,11H,1-4,6-7,9-10H2,(H,19,22)
• InChIKey: ZYYQUUPAUOSIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.555685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.786568
• LogD (pH = 7.4): -1.1440096
• Log P: -0.21282086
• 摩尔折射率: 89.4254 cm^3
• 极化性: 32.929134 Å^3
• 极化表面积: 76.44 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: 0.33
• LOG S: -3.33
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 3