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

• ChemBase编号: 360405
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H17N5O2/c1-2-15-19-5-9-21(15)6-3-7-22-8-4-14-13(17(22)24)10-12(11-18)16(23)20-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,23)
• InChIKey: TUBKHRKCTASWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.850944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1834964
• LogD (pH = 7.4): -0.40054944
• Log P: -0.30144197
• 摩尔折射率: 90.5368 cm^3
• 极化性: 32.95745 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.33
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5