N-[4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]pentanamide

• ChemBase编号: 350349
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(c(nc1cccc2)C)CC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-3-4-8-20(26)23-16-9-11-17(12-10-16)24-21(27)14-18-15(2)22-19-7-5-6-13-25(18)19/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: GDTMGGKJDRCXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]pentanamide
• IUPAC传统名: N-[4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]pentanamide
• 别名: N-(4-{[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.864003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9898671
• LogD (pH = 7.4): 2.6845627
• Log P: 2.7103546
• 摩尔折射率: 108.6822 cm^3
• 极化性: 39.92507 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7