6-[(2-methylphenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 622145
• 分子式: C17H13N3O2
• 平均质量: 291.30402
• 单一同位素质量: 291.10077667
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(C)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccccc1C
• InChI: InChI=1S/C17H13N3O2/c1-11-4-2-3-5-12(11)10-20-7-6-15-14(17(20)22)8-13(9-18)16(21)19-15/h2-8H,10H2,1H3,(H,19,21)
• InChIKey: NTLNKWLVIOSBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2583828
• LogD (pH = 7.4): 1.2448764
• Log P: 1.2585585
• 摩尔折射率: 84.3171 cm^3
• 极化性: 30.587317 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.1
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 2