2,3-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoxaline-6-carboxamide

• ChemBase编号: 666651
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12n(c(cn1)CNC(=O)c1cc3nc(c(nc3cc1)C)C)cccc2C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C20H19N5O/c1-12-5-4-8-25-16(10-21-19(12)25)11-22-20(26)15-6-7-17-18(9-15)24-14(3)13(2)23-17/h4-10H,11H2,1-3H3,(H,22,26)
• InChIKey: FLULVCGAWYIYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.82575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8175827
• LogD (pH = 7.4): 1.5362608
• Log P: 1.5803343
• 摩尔折射率: 100.0182 cm^3
• 极化性: 38.573223 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.04
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3