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

• ChemBase编号: 616422
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)Nc2n3c(nc2)CCCC3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O3/c23-15-10-22(17(25)20-15)12-6-4-11(5-7-12)16(24)19-14-9-18-13-3-1-2-8-21(13)14/h4-7,9H,1-3,8,10H2,(H,19,24)(H,20,23,25)
• InChIKey: GEEPUTCALHDMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.065177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15355878
• LogD (pH = 7.4): 0.47454232
• Log P: 0.5124323
• 摩尔折射率: 90.2957 cm^3
• 极化性: 33.50463 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.2
• LOG S: -3.15
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3