N3-(1H-1,3-benzodiazol-2-ylmethyl)-N3-methyl-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 629147
• 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)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N(Cc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C25H33N5O3/c1-16(2)10-11-26-24(32)18-13-30(12-17(3)4)14-19(23(18)31)25(33)29(5)15-22-27-20-8-6-7-9-21(20)28-22/h6-9,13-14,16-17H,10-12,15H2,1-5H3,(H,26,32)(H,27,28)
• InChIKey: LKOYECMZUVZGMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7031145
• LogD (pH = 7.4): 2.825682
• Log P: 2.8275478
• 摩尔折射率: 128.4107 cm^3
• 极化性: 50.20336 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.77
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7