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

• ChemBase编号: 436627
• 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)CC1CCCCC1)C(=O)NCc1nc2n(c1)c(ccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C26H33N5O3/c1-17(2)28-26(34)22-16-30(13-19-9-5-4-6-10-19)15-21(24(22)32)25(33)27-12-20-14-31-18(3)8-7-11-23(31)29-20/h7-8,11,14-17,19H,4-6,9-10,12-13H2,1-3H3,(H,27,33)(H,28,34)
• InChIKey: VFGRPPBOIUPNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-isopropyl-N5-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-N'-[(5-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: 13.652223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.777362
• LogD (pH = 7.4): 2.3285565
• Log P: 2.3442287
• 摩尔折射率: 132.5284 cm^3
• 极化性: 49.889812 Å^3
• 极化表面积: 95.81 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: 2
• Log P: 2.34
• LOG S: -7.26
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6