N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 723270
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c([nH]cc1C)CN(C(=O)Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Cc1cccnc1
• InChI: InChI=1S/C13H16N4O/c1-10-7-15-12(16-10)9-17(2)13(18)6-11-4-3-5-14-8-11/h3-5,7-8H,6,9H2,1-2H3,(H,15,16)
• InChIKey: CWOXLSZEVNVHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8652459
• LogD (pH = 7.4): -0.17609163
• Log P: -0.15572909
• 摩尔折射率: 68.3102 cm^3
• 极化性: 26.176199 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.42
• LOG S: -0.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4