N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methyl-1H-imidazole-4-carboxamide

• ChemBase编号: 600870
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nc([nH]c1)C)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1c[nH]c(n1)C)C
• InChI: InChI=1S/C14H18N4O2/c1-8-5-9(2)17-14(20-4)11(8)6-16-13(19)12-7-15-10(3)18-12/h5,7H,6H2,1-4H3,(H,15,18)(H,16,19)
• InChIKey: GSKVIIGDTVVTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methyl-1H-imidazole-4-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-methyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.464963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97266436
• LogD (pH = 7.4): 1.0253282
• Log P: 1.0263857
• 摩尔折射率: 75.9217 cm^3
• 极化性: 28.358686 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3