2,3,5,6-tetramethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 442813
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c12n(c(cn1)CNC(=O)c1c(c(cc(c1C)C)C)C)cccc2C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C20H23N3O/c1-12-7-6-8-23-17(10-21-19(12)23)11-22-20(24)18-15(4)13(2)9-14(3)16(18)5/h6-10H,11H2,1-5H3,(H,22,24)
• InChIKey: NJXSOFMDFWNDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.785343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2827718
• LogD (pH = 7.4): 4.0013747
• Log P: 4.045447
• 摩尔折射率: 99.6076 cm^3
• 极化性: 36.37533 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.67
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3