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

• ChemBase编号: 369123
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H33N5O3/c1-16(2)9-11-26-24(32)18-14-30(13-17(3)4)15-19(23(18)31)25(33)27-12-10-22-28-20-7-5-6-8-21(20)29-22/h5-8,14-17H,9-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: VPLKDDNPUYOHSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6141777
• LogD (pH = 7.4): 2.8370385
• Log P: 2.8408844
• 摩尔折射率: 128.2134 cm^3
• 极化性: 50.204243 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -7.71
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 8