N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 428924
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1c[nH]c(=O)cc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H15N5O2/c1-2-11(12-9-20-7-3-6-16-15(20)19-12)18-14(22)10-4-5-13(21)17-8-10/h3-9,11H,2H2,1H3,(H,17,21)(H,18,22)
• InChIKey: QSWJUNZECDVHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40108204
• LogD (pH = 7.4): -0.40033242
• Log P: -0.40007004
• 摩尔折射率: 82.6033 cm^3
• 极化性: 30.214575 Å^3
• 极化表面积: 88.39 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: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.01
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4