1-cyclopentyl-N3-methyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 457691
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1nc2n(c1)ccc(c2)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cc(cc2)C)C1CCCC1)C)C
• InChI: InChI=1S/C26H33N5O3/c1-17(2)13-29(4)26(34)22-16-31(20-7-5-6-8-20)15-21(24(22)32)25(33)27-12-19-14-30-10-9-18(3)11-23(30)28-19/h9-11,14-17,20H,5-8,12-13H2,1-4H3,(H,27,33)
• InChIKey: WDGFBJXWIKPUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-N'-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.665304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0382318
• LogD (pH = 7.4): 2.5780547
• Log P: 2.593104
• 摩尔折射率: 132.5616 cm^3
• 极化性: 49.88999 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -6.79
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 6