N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 498565
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C21H24N4O2/c1-14-15(2)19(20(26)23-16(14)3)21(27)24-18(17-7-5-4-6-8-17)9-11-25-12-10-22-13-25/h4-8,10,12-13,18H,9,11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: IGXGUEIDWIWVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9279422
• LogD (pH = 7.4): 1.3920668
• Log P: 1.4607606
• 摩尔折射率: 106.3103 cm^3
• 极化性: 40.03687 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6