2,3-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide

• ChemBase编号: 691277
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCSc1nccn1C
• InChI: InChI=1S/C17H19N5OS/c1-11-12(2)21-15-10-13(4-5-14(15)20-11)16(23)18-7-9-24-17-19-6-8-22(17)3/h4-6,8,10H,7,9H2,1-3H3,(H,18,23)
• InChIKey: NFEXKNUZJOMSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.802607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4181265
• LogD (pH = 7.4): 1.5929563
• Log P: 1.5958437
• 摩尔折射率: 94.9844 cm^3
• 极化性: 37.332058 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.47
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5