2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 506483
• 分子式: C16H10N6O2
• 平均质量: 318.2896
• 单一同位素质量: 318.08652359
• SMILES: c12c(=O)n(Cc3c4n(nc3)cccn4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H10N6O2/c17-7-10-6-12-13(20-15(10)23)2-5-21(16(12)24)9-11-8-19-22-4-1-3-18-14(11)22/h1-6,8H,9H2,(H,20,23)
• InChIKey: SJBRUEGHKFYFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57533026
• LogD (pH = 7.4): -0.5888185
• Log P: -0.5751361
• 摩尔折射率: 96.9915 cm^3
• 极化性: 30.9426 Å^3
• 极化表面积: 103.39 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: 5
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.59
• 极化表面积: 108.84 Å^2
• 可自由旋转的化学键: 2