N3-tert-butyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 387969
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-15(2)28-12-17(21(29)18(13-28)23(31)27-24(3,4)5)22(30)25-11-20-26-19(14-32-20)16-9-7-6-8-10-16/h6-10,12-15H,11H2,1-5H3,(H,25,30)(H,27,31)
• InChIKey: PVGVAJMFYSXWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.211882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9815845
• LogD (pH = 7.4): 2.9816024
• Log P: 2.9816034
• 摩尔折射率: 125.3827 cm^3
• 极化性: 49.086918 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -7.39
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6