N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-benzyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 503939
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O3/c1-17(2)31-15-19(24(32)20(16-31)26(34)28-14-18-8-4-3-5-9-18)25(33)27-13-12-23-29-21-10-6-7-11-22(21)30-23/h3-11,15-17H,12-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: ZUKMCEYUVPWQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-benzyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-benzyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-benzyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.805324
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2568128
• LogD (pH = 7.4): 2.4796734
• Log P: 2.4835193
• 摩尔折射率: 129.827 cm^3
• 极化性: 50.589897 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -7.86
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7