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

• ChemBase编号: 692863
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(sc1)N1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H15N5O2S/c18-8-11-7-13-14(20-15(11)23)3-6-22(16(13)24)9-12-10-25-17(19-12)21-4-1-2-5-21/h3,6-7,10H,1-2,4-5,9H2,(H,20,23)
• InChIKey: HPPMLPDLXNKGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8403635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67966336
• LogD (pH = 7.4): 0.6697638
• Log P: 0.6834931
• 摩尔折射率: 95.405 cm^3
• 极化性: 34.449196 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.22
• 极化表面积: 94.78 Å^2
• 可自由旋转的化学键: 3