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

• ChemBase编号: 573180
• 分子式: C18H12N6O2S
• 平均质量: 376.39188
• 单一同位素质量: 376.07424465
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(sc1)c1nccnc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H12N6O2S/c19-8-11-7-13-14(23-16(11)25)2-6-24(18(13)26)5-1-12-10-27-17(22-12)15-9-20-3-4-21-15/h2-4,6-7,9-10H,1,5H2,(H,23,25)
• InChIKey: BEDDPWVQXHDTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3024862
• LogD (pH = 7.4): -0.3159865
• Log P: -0.30230978
• 摩尔折射率: 109.0773 cm^3
• 极化性: 37.00262 Å^3
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.43
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 4