N,N-dimethyl-5-(quinoxaline-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 408355
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(sc2c(c1)CN(C(=O)c1c3nccnc3ccc1)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C19H18N4O2S/c1-22(2)19(25)16-10-12-11-23(9-6-15(12)26-16)18(24)13-4-3-5-14-17(13)21-8-7-20-14/h3-5,7-8,10H,6,9,11H2,1-2H3
• InChIKey: PDYRUUPIUDVGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(quinoxaline-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(quinoxaline-5-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-(quinoxalin-5-ylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.704742
• LogD (pH = 7.4): 1.7047457
• Log P: 1.7047457
• 摩尔折射率: 99.9006 cm^3
• 极化性: 38.469448 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2