6-{3-[methyl(phenyl)amino]propyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 388487
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C19H18N4O2/c1-22(15-6-3-2-4-7-15)9-5-10-23-11-8-17-16(19(23)25)12-14(13-20)18(24)21-17/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,21,24)
• InChIKey: WNLRNBAPUPXUQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7229091
• LogD (pH = 7.4): 0.9721031
• Log P: 0.99038845
• 摩尔折射率: 98.0463 cm^3
• 极化性: 35.49169 Å^3
• 极化表面积: 76.44 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 5