6-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 859571
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H15N5O2/c1-13-22-7-9-25(13)18-5-3-2-4-14(18)12-24-8-6-17-16(20(24)27)10-15(11-21)19(26)23-17/h2-10H,12H2,1H3,(H,23,26)
• InChIKey: XWSKMMAIUWYKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.846757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32041982
• LogD (pH = 7.4): 0.48408794
• Log P: 0.54134625
• 摩尔折射率: 111.665 cm^3
• 极化性: 37.6711 Å^3
• 极化表面积: 91.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.52
• 极化表面积: 96.47 Å^2