N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 788219
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H19N5O2/c1-4-13(14-9-22-7-5-6-18-17(22)21-14)20-16(24)12-8-10(2)11(3)19-15(12)23/h5-9,13H,4H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: HRQXLTACSPEIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.998406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19654344
• LogD (pH = 7.4): 0.19744346
• Log P: 0.19755316
• 摩尔折射率: 92.7795 cm^3
• 极化性: 33.884968 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: 0.39
• LOG S: -1.91
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4