N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 384838
• 分子式: C18H13N5O3S
• 平均质量: 379.39252
• 单一同位素质量: 379.0739103
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)c3[nH]c(=O)ccc3)cccc1)c(cs2)C
• Canonical SMILES: O=c1nc2scc(n2nc1c1ccccc1NC(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C18H13N5O3S/c1-10-9-27-18-21-17(26)15(22-23(10)18)11-5-2-3-6-12(11)20-16(25)13-7-4-8-14(24)19-13/h2-9H,1H3,(H,19,24)(H,20,25)
• InChIKey: MPKLIRLZYFEVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.018876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3901151
• LogD (pH = 7.4): 1.3892022
• Log P: 1.3901267
• 摩尔折射率: 105.8126 cm^3
• 极化性: 37.709854 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.91
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3