N3-[(4-methylphenyl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 675476
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCCSC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CSCCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C26H30N4O3S/c1-19-7-9-20(10-8-19)16-29-26(33)23-18-30(14-11-21-6-3-4-12-27-21)17-22(24(23)31)25(32)28-13-5-15-34-2/h3-4,6-10,12,17-18H,5,11,13-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: BNSVMZCHCLYHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methylphenyl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-methylphenyl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(4-methylbenzyl)-N'-[3-(methylthio)propyl]-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.721773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7037382
• LogD (pH = 7.4): 2.735744
• Log P: 2.7361689
• 摩尔折射率: 136.6215 cm^3
• 极化性: 51.96641 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -8.25
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 10