N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 606863
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C18H19N5O/c1-23(2)17-14(9-6-10-19-17)11-20-18(24)16-15(21-12-22-16)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: OQQBXWGSILELPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-phenyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-phenyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3215383
• LogD (pH = 7.4): 2.062021
• Log P: 2.091471
• 摩尔折射率: 94.8274 cm^3
• 极化性: 36.298046 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.1
• LOG S: -4.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5