6-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 696105
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)NC(c2nc(c[nH]2)C)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H18N4O2/c1-4-11(13-15-7-9(3)17-13)18-14(20)10-5-8(2)16-12(19)6-10/h5-7,11H,4H2,1-3H3,(H,15,17)(H,16,19)(H,18,20)
• InChIKey: PUAQARBMFZGRFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.965081
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6076964
• LogD (pH = 7.4): -0.043947697
• Log P: -0.027451713
• 摩尔折射率: 77.0863 cm^3
• 极化性: 28.547865 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.31
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4