N3-tert-butyl-1-cyclohexyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 317159
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C27H35N5O3/c1-16-11-12-21-22(13-16)30-24(29-21)17(2)28-25(34)19-14-32(18-9-7-6-8-10-18)15-20(23(19)33)26(35)31-27(3,4)5/h11-15,17-18H,6-10H2,1-5H3,(H,28,34)(H,29,30)(H,31,35)
• InChIKey: QREVIHRQJPBNSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.654217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4397867
• LogD (pH = 7.4): 3.6798155
• Log P: 3.6840663
• 摩尔折射率: 135.7025 cm^3
• 极化性: 53.078503 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.79
• LOG S: -8.68
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6