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

• ChemBase编号: 506894
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: c12c(=O)n(Cc3c(nns3)C(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1snnc1C(C)C
• InChI: InChI=1S/C15H13N5O2S/c1-8(2)13-12(23-19-18-13)7-20-4-3-11-10(15(20)22)5-9(6-16)14(21)17-11/h3-5,8H,7H2,1-2H3,(H,17,21)
• InChIKey: TUBFNOLDOUTJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.84120643
• 摩尔折射率: 87.1509 cm^3
• 极化性: 31.297646 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.840377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84103
• LogD (pH = 7.4): 0.82752377

Provided by Chembridge

• Log P: 0.05
• LOG S: -3.21
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1