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

• ChemBase编号: 826571
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-11-17(19(25)22-15(14)2)20(26)23(3)13-18-21-9-10-24(18)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,22,25)
• InChIKey: YGRUNQPBAJEZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8054949
• LogD (pH = 7.4): 1.3019824
• Log P: 1.3172672
• 摩尔折射率: 102.24 cm^3
• 极化性: 38.11607 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5