N'-(3-ethylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}butanediamide

• ChemBase编号: 728693
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2/c1-2-14-6-5-7-15(12-14)21-18(24)9-10-19(25)22-17-13-20-16-8-3-4-11-23(16)17/h5-7,12-13H,2-4,8-11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: CIZWRTNNXPUDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}succinamide
• 别名: N-(3-ethylphenyl)-N'-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)succinamide

理论计算性质

JChem

• Acid pKa: 13.66445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7358623
• LogD (pH = 7.4): 2.386591
• Log P: 2.4172442
• 摩尔折射率: 98.7756 cm^3
• 极化性: 36.589077 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6