3-(2,5-dioxoimidazolidin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 763741
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)ccc(c2)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H17N5O3/c1-9-2-4-12-17-10(8-20(12)7-9)6-16-13(21)5-3-11-14(22)19-15(23)18-11/h2,4,7-8,11H,3,5-6H2,1H3,(H,16,21)(H2,18,19,22,23)
• InChIKey: MDRBNTIBUIAKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.635908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4503918
• LogD (pH = 7.4): -0.74196017
• Log P: -0.7122035
• 摩尔折射率: 82.0593 cm^3
• 极化性: 30.919939 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.02
• LOG S: -1.94
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 5