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

• ChemBase编号: 610697
• 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)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C25H33N5O3/c1-15(2)10-11-26-24(32)18-13-30(12-16(3)4)14-19(22(18)31)25(33)27-17(5)23-28-20-8-6-7-9-21(20)29-23/h6-9,13-17H,10-12H2,1-5H3,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: WSTIUXYTSKSYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(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-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(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: 11.386593
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0630827
• LogD (pH = 7.4): 3.1710134
• Log P: 3.172636
• 摩尔折射率: 128.0079 cm^3
• 极化性: 50.203186 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 2.47
• LOG S: -7.59
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7