4-cyclobutaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 767967
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H22N4O2/c24-18(13-4-3-5-13)21-15-9-7-14(8-10-15)19(25)22-17-12-20-16-6-1-2-11-23(16)17/h7-10,12-13H,1-6,11H2,(H,21,24)(H,22,25)
• InChIKey: HTYMFEUKMJFDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.222066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8504595
• LogD (pH = 7.4): 2.4876451
• Log P: 2.5163393
• 摩尔折射率: 97.4965 cm^3
• 极化性: 35.915775 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4