N3-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 699808
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C25H33N5O3/c1-17(2)8-10-26-24(32)20-15-29(13-18(3)4)16-21(23(20)31)25(33)27-11-9-19-14-30-12-6-5-7-22(30)28-19/h5-7,12,14-18H,8-11,13H2,1-4H3,(H,26,32)(H,27,33)
• InChIKey: VUZDTGIOHYQOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6208186
• LogD (pH = 7.4): 2.322791
• Log P: 2.3492353
• 摩尔折射率: 129.3321 cm^3
• 极化性: 48.853245 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -7.33
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 8