6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 739826
• 分子式: C18H13N5O2
• 平均质量: 331.32812
• 单一同位素质量: 331.10692468
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13N5O2/c19-10-11-9-12-13(22-17(11)24)5-7-23(18(12)25)8-6-16-20-14-3-1-2-4-15(14)21-16/h1-5,7,9H,6,8H2,(H,20,21)(H,22,24)
• InChIKey: MNUQJKXPJRFCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 0.32405633
• Log P: 0.34157446
• 摩尔折射率: 92.2128 cm^3
• 极化性: 34.97815 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.840241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11489189

Provided by Chembridge

• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2