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

• ChemBase编号: 588177
• 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)CC(C)C)C(=O)NCC)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C23H29N5O3/c1-6-24-22(30)16-11-28(10-13(2)3)12-17(20(16)29)23(31)25-15(5)21-26-18-8-7-14(4)9-19(18)27-21/h7-9,11-13,15H,6,10H2,1-5H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: HGQRFLYNFNLYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-ethyl-1-isobutyl-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: 11.6519985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1876676
• LogD (pH = 7.4): 2.4276965
• Log P: 2.4319472
• 摩尔折射率: 119.3755 cm^3
• 极化性: 46.440666 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.51
• LOG S: -6.96
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5