6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 327924
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCn2ccc3c(c2=O)cc(c(=O)[nH]3)C#N)cc(n1)C
• InChI: InChI=1S/C20H22N6O2/c1-3-4-5-17-23-13(2)10-18(25-17)22-7-9-26-8-6-16-15(20(26)28)11-14(12-21)19(27)24-16/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,24,27)(H,22,23,25)
• InChIKey: IJOYAUBHXVCJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.845575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22343367
• LogD (pH = 7.4): 1.4933381
• Log P: 1.5413114
• 摩尔折射率: 108.9687 cm^3
• 极化性: 39.09301 Å^3
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.1
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 7