N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 480225
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: s1c(nnc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H16N6OS/c1-8-9(2)19-12-7-10(3-4-11(12)18-8)14(22)17-6-5-13-20-21-15(16)23-13/h3-4,7H,5-6H2,1-2H3,(H2,16,21)(H,17,22)
• InChIKey: KKDYFEMOPNJIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.08566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3010766
• LogD (pH = 7.4): 0.3011564
• Log P: 0.3011575
• 摩尔折射率: 88.7524 cm^3
• 极化性: 33.757084 Å^3
• 极化表面积: 106.68 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4