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

• ChemBase编号: 549620
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cc(cc2)C)C(C)C
• InChI: InChI=1S/C23H29N5O3/c1-5-6-8-24-22(30)18-13-28(15(2)3)14-19(21(18)29)23(31)25-11-17-12-27-9-7-16(4)10-20(27)26-17/h7,9-10,12-15H,5-6,8,11H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: UMRMJQYJYTXGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-isopropyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-butyl-1-isopropyl-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: 13.515034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3128331
• LogD (pH = 7.4): 1.8526553
• Log P: 1.8677046
• 摩尔折射率: 120.5485 cm^3
• 极化性: 45.09849 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.72
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 5