N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 523747
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O/c1-11-12(2)21-15-9-13(6-7-14(15)20-11)18(24)22-17-10-19-16-5-3-4-8-23(16)17/h6-7,9-10H,3-5,8H2,1-2H3,(H,22,24)
• InChIKey: YISACSNCLTXZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9769824
• LogD (pH = 7.4): 1.6141372
• Log P: 1.6428369
• 摩尔折射率: 91.2087 cm^3
• 极化性: 35.486305 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.86
• LOG S: -3.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2