N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 545328
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O2/c1-11(2)13-8-7-12(17(23)20(13)3)16(22)19-15-10-18-14-6-4-5-9-21(14)15/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,22)
• InChIKey: RAAMFGFLWIKXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-2-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67846894
• LogD (pH = 7.4): 1.3125222
• Log P: 1.3407843
• 摩尔折射率: 91.1501 cm^3
• 极化性: 33.247494 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3