N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 640977
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C19H20N4O/c1-13-10-14(2)22-15(11-13)12-23(3)19(24)17-7-5-4-6-16(17)18-20-8-9-21-18/h4-11H,12H2,1-3H3,(H,20,21)
• InChIKey: YTDWJAIVNWVJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.3544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4880103
• LogD (pH = 7.4): 2.3846414
• Log P: 2.4106026
• 摩尔折射率: 104.5524 cm^3
• 极化性: 36.153404 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: 0.75
• LOG S: -0.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4